Crystallography Open Database

Information card for entry 1546822

Preview

Coordinates	1546822.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H166 Br6 Cu2 N8 O12
Calculated formula	C80 H166 Br6 Cu2 N8 O12
SMILES	[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Cu]123([n]4c(c5[n]3cc(cc5)C[N+](C)(C)CCCCCCCCCCCC)ccc(c4)C[N+](C)(C)CCCCCCCCCCCC)([Cu]3([n]4c(c5[n]3cc(cc5)C[N+](C)(C)CCCCCCCCCCCC)ccc(c4)C[N+](C)(C)CCCCCCCCCCCC)([OH]1)([OH]2)[OH2])[OH2].O.O.O.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	30.2435 ± 0.0005 Å
b	9.4252 ± 0.0002 Å
c	18.2742 ± 0.0003 Å
α	90°
β	107.545 ± 0.001°
γ	90°
Cell volume	4966.76 ± 0.16 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0633
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1537
Weighted residual factors for all reflections included in the refinement	0.1608
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
210324 (current)	2018-09-01	cif/1/54/68/ Updating bibliography in entry 1546822.	1546822.cif
199936	2017-08-25	cif/ Adding structures of 1546821, 1546822 via cif-deposit CGI script.	1546822.cif