Crystallography Open Database

Information card for entry 7216292

Preview

Coordinates	7216292.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 N5 O2
Calculated formula	C21 H19 N5 O2
SMILES	O=C1NC2(NC(=O)NC2(N1)c1ccccc1)c1ccccc1.n1ccccc1
Title of publication	A unique hydrogen bonding network in the crystal structure of 3a,6a-diphenylglycolurilElectronic Supplementary Information (ESI) available: Crystallographic information for compound 2: Tables 1?6. See http://www.rsc.org/suppdata/ce/b3/b313267f/
Authors of publication	Moon, Kwangyul; Chen, Wei-Zhong; Ren, Tong; Kaifer, Angel E.
Journal of publication	CrystEngComm
Year of publication	2003
Journal volume	5
Journal issue	79
Pages of publication	451
a	12.4638 ± 0.0012 Å
b	11.6208 ± 0.0012 Å
c	26.636 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3857.9 ± 0.7 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1009
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1343
Weighted residual factors for all reflections included in the refinement	0.1658
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180493 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/62.	7216292.cif
115354	2014-06-03	cif/ Adding structures of 7216292, 7216293 via cif-deposit CGI script.	7216292.cif