Crystallography Open Database

Information card for entry 2105126

Preview

Coordinates	2105126.cif
Original IUCr paper	HTML

Structure parameters

Formula	C21.05 H26.14 Br N O
Calculated formula	C21.048 H26.144 Br N O
SMILES	Brc1ccc(cc1)/N=C/c1cc(cc(c1O)C(C)(C)C)C(C)(C)C
Title of publication	Relation between photochromic properties and molecular structures in salicylideneaniline crystals
Authors of publication	Johmoto, Kohei; Ishida, Takashi; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji
Journal of publication	Acta Crystallographica Section B
Year of publication	2012
Journal volume	68
Journal issue	3
Pages of publication	297 - 304
a	18.0699 ± 0.0014 Å
b	10.5997 ± 0.001 Å
c	10.3838 ± 0.0009 Å
α	90°
β	92.858 ± 0.002°
γ	90°
Cell volume	1986.4 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1655
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1093
Weighted residual factors for all reflections included in the refinement	0.1466
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105126.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2105126.cif
61865	2012-07-05	cif/ Adding structures of 2105123, 2105124, 2105125, 2105126, 2105127, 2105128, 2105129, 2105130 via cif-deposit CGI script.	2105126.cif