Crystallography Open Database

Information card for entry 7212123

Preview

Coordinates	7212123.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H44 Cl3 N6 O2.5
Calculated formula	C27 H43 Cl3 N6 O2.5
SMILES	O.O.O.[Cl-].[Cl-].[Cl-].Cc1c(Cc2c(C)[nH][nH+]c2C)c(C)c(Cc2c(C)[nH][nH+]c2C)c(C)c1Cc1c(C)[nH][nH+]c1C
Title of publication	Nitrate directed organized assemblies of protonated arene based tripodal receptors
Authors of publication	Arunachalam, M.; Ghosh, Pradyut
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	5
Pages of publication	1621
a	26.309 ± 0.004 Å
b	9.8633 ± 0.0014 Å
c	25.97 ± 0.003 Å
α	90°
β	112.137 ± 0.002°
γ	90°
Cell volume	6242.3 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0493
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0875
Weighted residual factors for all reflections included in the refinement	0.0939
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7212123.cif
92625	2014-01-12	cif/ Adding structures of 7212120, 7212121, 7212122, 7212123 via cif-deposit CGI script.	7212123.cif