Crystallography Open Database

Information card for entry 7217669

Preview

Coordinates	7217669.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H13 Br2 N O
Calculated formula	C23 H13 Br2 N O
SMILES	Brc1c(O)c(/C=N/c2c3ccc4cccc5ccc(cc2)c3c45)cc(Br)c1
Title of publication	Solid-state photochromism and thermochromism of N-salicylidene pyrene derivatives
Authors of publication	Safin, Damir A.; Bolte, Michael; Garcia, Yann
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	37
Pages of publication	8786
a	24.1672 ± 0.0015 Å
b	4.0091 ± 0.0002 Å
c	17.5905 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1704.32 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.039
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.0752
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180507 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/76.	7217669.cif
132087	2015-02-19	cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'.	7217669.cif
123433	2014-09-08	cif/ Updating files of 7217666, 7217667, 7217668, 7217669, 7217670 Original log message: Adding full bibliography for 7217666--7217670.cif.	7217669.cif
121880	2014-08-12	cif/ Adding structures of 7217666, 7217667, 7217668, 7217669, 7217670 via cif-deposit CGI script.	7217669.cif