Crystallography Open Database

Information card for entry 7224483

Preview

Coordinates	7224483.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H50 Br N4 O18 S2
Calculated formula	C52 H50 Br N4 O18 S2
SMILES	c1cc(ccc1C(=O)O)C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)C(=O)O.[Br-].O=S(=O)([O-])O.O.C(=O)(c1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(C(=O)O)cc1)O.O=S(=O)([O-])O.O
Title of publication	The structural diversity and properties of nine new viologen based zwitterionic metal‒organic frameworks
Authors of publication	Aulakh, Darpandeep; Nicoletta, Anthony P.; Varghese, Juby R.; Wriedt, Mario
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	12
Pages of publication	2189
a	12.486 ± 0.001 Å
b	14.7786 ± 0.001 Å
c	13.7673 ± 0.001 Å
α	90°
β	104.077 ± 0.003°
γ	90°
Cell volume	2464.1 ± 0.3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0672
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.1009
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
181602 (current)	2016-04-05	cif/ Updating files of 7224483, 7224484, 7224485, 7224486, 7224487, 7224488, 7224489, 7224490, 7224491, 7224492 Original log message: Adding full bibliography for 7224483--7224492.cif.	7224483.cif
177268	2016-03-04	cif/ Adding structures of 7224483, 7224484, 7224485, 7224486, 7224487, 7224488, 7224489, 7224490, 7224491, 7224492 via cif-deposit CGI script.	7224483.cif