Crystallography Open Database

Information card for entry 7213669

Preview

Coordinates	7213669.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C99.8 H53.8 Br8 Cl11.4 N24 O17
Calculated formula	C99.8 H53.8 Br8 Cl11.4 N24 O17
Title of publication	Halogen bonding directed supramolecular assembly in bromo-substituted trezimides and tennimides
Authors of publication	Mocilac, Pavle; Gallagher, John F.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	10
Pages of publication	1893
a	10.5779 ± 0.0003 Å
b	13.2805 ± 0.0003 Å
c	40.7855 ± 0.0013 Å
α	90°
β	95.936 ± 0.002°
γ	90°
Cell volume	5698.8 ± 0.3 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 1 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	0.1177
Residual factor for significantly intense reflections	0.0763
Weighted residual factors for significantly intense reflections	0.182
Weighted residual factors for all reflections included in the refinement	0.2053
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7213669.cif
105151	2014-03-11	cif/ Adding structures of 7213665, 7213666, 7213667, 7213668, 7213669 via cif-deposit CGI script.	7213669.cif