Crystallography Open Database

Information card for entry 7234139

Preview

Coordinates	7234139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H22 Br N
Calculated formula	C28 H22 Br N
SMILES	Brc1c2c(c(N(c3ccc(C)cc3)c3ccc(C)cc3)c3c1cccc3)cccc2
Title of publication	Bromo induced reversible distinct color switching of a structurally simple donor-acceptor molecule by vapo, piezo and thermal stimuli
Authors of publication	Pachaiyappan Rajamalli; Parthasarathy Gandeepan; Min-Jie Huang; Chien-Hong Cheng
Journal of publication	Journal of Materials Chemistry C
Year of publication	2015
Journal volume	3
Pages of publication	3329 - 3335
a	11.1157 ± 0.0003 Å
b	16.9988 ± 0.0004 Å
c	11.1207 ± 0.0003 Å
α	90°
β	90.112 ± 0.001°
γ	90°
Cell volume	2101.29 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1233
Weighted residual factors for all reflections included in the refinement	0.1546
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
218820 (current)	2019-09-25	cif/ Adding structures of 7234138, 7234139 via cif-deposit CGI script.	7234139.cif