Test Crystallography Open Database

Information card for entry 1000024

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Coordinates	1000024.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H6 N2 O4
Calculated formula	C5 H6 N2 O4
Title of publication	Overcoming the Inadequacy of X-ray Powder Diffraction in Reliable Hydrogen Location with the Aid of First Principles Calculations: Crystal Structure Determination of Orotaldehyde Monohydrate
Authors of publication	Guidoni, Leonardo; Gontrani, Lorenzo; Bencivenni, Luigi; Sadun, Claudia; Ballirano, Paolo
Journal of publication	The Journal of Physical Chemistry A
Year of publication	2009
Journal volume	113
Journal issue	1
Pages of publication	353 - 359
a	15.77423 ± 0.00027 Å
b	8.07596 ± 0.00008 Å
c	5.00886 ± 0.00008 Å
α	90°
β	111.009 ± 0.0012°
γ	90°
Cell volume	595.671 ± 0.016 Å³
Cell temperature	296 ± 1 K
Ambient diffraction temperature	296 ± 1 K
Cell measurement pressure	101.325 kPa
Ambient diffracton pressure	101.325 kPa
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
RFsqd	0.04826
Residual factor R(I) for significantly intense reflections	0.0357
Goodness-of-fit parameter for all reflections	2.4
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5406 Å
Diffraction radiation type	Kα~1~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
1294 (current)	2025-07-01	cif/ Adding structures of 1000024 via cif-deposit CGI script.	1000024.cif