Crystallography Open Database

Information card for entry 7234138

Preview

Coordinates	7234138.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H24 Br Cl2 N
Calculated formula	C29 H24 Br Cl2 N
SMILES	Brc1c2ccccc2c(c2ccccc12)N(c1ccc(cc1)C)c1ccc(cc1)C.C(Cl)Cl
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	12.2686 ± 0.0009 Å
b	12.647 ± 0.0009 Å
c	31.172 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4836.7 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0888
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.1501
Weighted residual factors for all reflections included in the refinement	0.1609
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	7234138.cif