Crystallography Open Database

Information card for entry 7118351

Preview

Coordinates	7118351.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H58 Br2 N4 O16
Calculated formula	C46 H42 Br2 N4 O16
SMILES	COC(=O)c1cc(cc(c1)C(=O)OC)C[n+]1ccc(cc1)C1C(C(c2cc[n+](Cc3cc(C(=O)OC)cc(c3)C(=O)OC)cc2)C1c1ccncc1)c1ccncc1.[Br-].O.O.O.O.[Br-].O.O.O.O
Title of publication	A dual-stimuli responsive small molecule organic material with tunable multi-state response showing turn-on luminescence and photocoloration.
Authors of publication	Zhang, Ya-Jun; Chen, Cheng; Tan, Bin; Cai, Li-Xuan; Yang, Xiao-Dong; Zhang, Jie
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	13
Pages of publication	2835 - 2838
a	27.25 ± 0.05 Å
b	13.662 ± 0.016 Å
c	17.3 ± 0.02 Å
α	90°
β	110.04 ± 0.018°
γ	90°
Cell volume	6051 ± 15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2125
Residual factor for significantly intense reflections	0.1069
Weighted residual factors for significantly intense reflections	0.3012
Weighted residual factors for all reflections included in the refinement	0.3734
Goodness-of-fit parameter for all reflections included in the refinement	0.929
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
177629 (current)	2016-03-05	cif/ Updating files of 7118350, 7118351, 7118352 Original log message: Adding full bibliography for 7118350--7118352.cif.	7118351.cif
173619	2016-01-07	cif/ Adding structures of 7118350, 7118351, 7118352 via cif-deposit CGI script.	7118351.cif