Crystallography Open Database

Information card for entry 7215979

Preview

Coordinates	7215979.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound 1a
Formula	C179 H165 Cl6 N33 O22
Calculated formula	C179 H141 Cl6 N33 O22
SMILES	C(=[NH+]/N=C/c1c(ccc2ccccc12)O)(N/N=C/c1c(ccc2ccccc12)O)N/N=C/c1c(ccc2ccccc12)O.CN(C)C=O.[Cl-].O
Title of publication	Capsule voided nanospace confinement in a π-stacked supramolecular organic solid
Authors of publication	Chaudhari, Abhijeet K.; Sharma, Amitosh; Mukherjee, Soumya; Joarder, Biplab; Ghosh, Sujit K.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	22
Pages of publication	4691
a	31.788 ± 0.002 Å
b	18.353 ± 0.002 Å
c	34.619 ± 0.004 Å
α	90°
β	107.82°
γ	90°
Cell volume	19228 ± 3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.2711
Residual factor for significantly intense reflections	0.1279
Weighted residual factors for significantly intense reflections	0.3014
Weighted residual factors for all reflections included in the refinement	0.3864
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
180490 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/59.	7215979.cif
113870	2014-05-16	cif/ Adding structures of 7215979 via cif-deposit CGI script.	7215979.cif