Crystallography Open Database

Information card for entry 2022296

2022295 << 2022296 >> 2022297

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Structure parameters

Chemical name	(<i>E</i>)-4-Bromo-2-((phenylimino)methyl]phenol
Formula	C13 H10 Br N O
Calculated formula	C13 H10 Br N O
SMILES	Brc1cc(/C=N/c2ccccc2)c(cc1)O
Title of publication	(<i>E</i>)-4-Bromo-2-[(phenylimino)methyl]phenol: a new polymorph and thermochromism
Authors of publication	Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.
Journal of publication	Acta Crystallographica Section C
Year of publication	2020
Journal volume	76
Journal issue	11
Pages of publication	1001 - 1004
a	25.8944 ± 0.0013 Å
b	6.9439 ± 0.0004 Å
c	6.1499 ± 0.0004 Å
α	90°
β	91.381 ± 0.005°
γ	90°
Cell volume	1105.48 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0958
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
301801 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure.	2022296.cif 2022296.hkl
259635	2020-12-07	cif/ hkl/ Adding structures of 2022295, 2022296 via cif-deposit CGI script.	2022296.cif 2022296.hkl