Crystallography Open Database

Information card for entry 8104992

Preview

Coordinates	8104992.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 N6 O4
Calculated formula	C20 H22 N6 O4
Title of publication	The crystal structure of 1,4-bis((1H-benzimidazol-2-yl)methyl)-piperazine-2,5-dione dihydrate, C20H22N6O4
Authors of publication	Jia, Aijun; Gong, Zhihai; Li, Ji
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	1
Pages of publication	173 - 174
a	11.2208 ± 0.0008 Å
b	6.0358 ± 0.0004 Å
c	14.6702 ± 0.001 Å
α	90°
β	92.565 ± 0.001°
γ	90°
Cell volume	992.57 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0821
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.164
Weighted residual factors for all reflections included in the refinement	0.1726
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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