Crystallography Open Database

Information card for entry 2022481

2022480 << 2022481 >> 2022482

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Structure parameters

Chemical name	(<i>E</i>)-6-{[(4-Bromophenyl)imino]methyl}-2,4-di-<i>tert</i>-butylphenol
Formula	C21 H26 Br N O
Calculated formula	C21 H26 Br N O
SMILES	Brc1ccc(/N=C/c2c(O)c(cc(c2)C(C)(C)C)C(C)(C)C)cc1
Title of publication	Selected solid-state behaviour of three di-<i>tert</i>-butyl-substituted <i>N</i>-salicylideneaniline derivatives: temperature-induced phase transitions and chromic behaviour
Authors of publication	Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.
Journal of publication	Acta Crystallographica Section C
Year of publication	2021
Journal volume	77
Journal issue	10
Pages of publication	659 - 667
a	17.445 ± 0.0003 Å
b	10.69412 ± 0.00016 Å
c	10.1501 ± 0.00017 Å
α	90°
β	90.1557 ± 0.0016°
γ	90°
Cell volume	1893.58 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0364
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0558
Weighted residual factors for all reflections included in the refinement	0.0595
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
269400 (current)	2021-09-30	cif/ hkl/ Adding structures of 2022468, 2022469, 2022470, 2022471, 2022472, 2022473, 2022474, 2022475, 2022476, 2022477, 2022478, 2022479, 2022480, 2022481 via cif-deposit CGI script.	2022481.cif 2022481.hkl