Crystallography Open Database

Information card for entry 1546821

Preview

Coordinates	1546821.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H154 Br6 Cu N8 O5
Calculated formula	C80 H154 Br6 Cu N8 O5
SMILES	[Cu]12(Br)([n]3cc(ccc3c3[n]1cc(cc3)C[N+](C)(C)CCCCCCCCCCCC)C[N+](C)(C)CCCCCCCCCCCC)[n]1cc(ccc1c1[n]2cc(cc1)C[N+](C)(C)CCCCCCCCCCCC)C[N+](C)(C)CCCCCCCCCCCC.[Br-].[Br-].[Br-].[Br-].[Br-].O.O.O.O.O
Title of publication	pH-controlled crystal growth of copper/gemini surfactant complexes with bipyridine groups
Authors of publication	Yao, Junyao; Chen, Qibin; Sheng, Yujie; Kai, Aiting; Liu, Honglai
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	39
Pages of publication	5835 - 5843
a	9.4175 ± 0.0005 Å
b	17.1528 ± 0.0009 Å
c	28.9801 ± 0.0016 Å
α	79.223 ± 0.003°
β	89.723 ± 0.004°
γ	82.329 ± 0.003°
Cell volume	4556.6 ± 0.4 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1011
Residual factor for significantly intense reflections	0.0919
Weighted residual factors for significantly intense reflections	0.2301
Weighted residual factors for all reflections included in the refinement	0.2348
Goodness-of-fit parameter for all reflections included in the refinement	1.113
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210954 (current)	2018-09-14	cif/1/54/68/ Updating bibliography in entry 1546821.	1546821.cif
199936	2017-08-25	cif/ Adding structures of 1546821, 1546822 via cif-deposit CGI script.	1546821.cif