Crystallography Open Database

Information card for entry 7217971

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Coordinates	7217971.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H6 N2 O3
Calculated formula	C3 H6 N2 O3
Title of publication	Engineering short, strong hydrogen bonds in urea di-carboxylic acid complexes
Authors of publication	Jones, Andrew O. F.; Leech, Charlotte K.; McIntyre, Garry J.; Wilson, Chick C.; Thomas, Lynne H.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	35
Pages of publication	8177
a	5.7976 ± 0.001 Å
b	7.5666 ± 0.001 Å
c	12.351 ± 0.003 Å
α	90°
β	97.03 ± 0.03°
γ	90°
Cell volume	537.74 ± 0.18 Å³
Cell temperature	30 ± 2 K
Ambient diffraction temperature	30 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0501
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	1.126
Diffraction radiation type	neutron
Duplicate of	7214506
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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