Crystallography Open Database

Information card for entry 2022760

2022759 << 2022760 >> 2022761

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Structure parameters

Formula	C13 H10 N2 O
Calculated formula	C13 H10 N2 O
SMILES	O=C1N(c2c(N1)cccc2)c1ccccc1
Title of publication	Polymorphic structures of 3-phenyl-1<i>H</i>-1,3-benzo-diazol-2(3<i>H</i>)-one.
Authors of publication	Hong, Dabeen; Lee, Kyounghoon
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2023
Journal volume	79
Journal issue	Pt 6
Pages of publication	534 - 537
a	13.7925 ± 0.0003 Å
b	7.2652 ± 0.0001 Å
c	19.7956 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1983.62 ± 0.06 Å³
Cell temperature	193.15 K
Ambient diffraction temperature	193.15 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	0.0438
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
285049 (current)	2023-07-06	cif/ Updating files of 2022759, 2022760 Original log message: Adding full bibliography for 2022759--2022760.cif.	2022760.cif 2022760.hkl
283739	2023-05-13	cif/ hkl/ Adding structures of 2022759, 2022760 via cif-deposit CGI script.	2022760.cif 2022760.hkl