Crystallography Open Database

Information card for entry 2022295

2022294 << 2022295 >> 2022296

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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(cc1)O)/C=N/c1ccccc1
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	12.2768 ± 0.0003 Å
b	4.4829 ± 0.0001 Å
c	19.6694 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1082.52 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0236
Residual factor for significantly intense reflections	0.0219
Weighted residual factors for significantly intense reflections	0.0518
Weighted residual factors for all reflections included in the refinement	0.0529
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
259635 (current)	2020-12-07	cif/ hkl/ Adding structures of 2022295, 2022296 via cif-deposit CGI script.	2022295.cif 2022295.hkl