Crystallography Open Database

Information card for entry 7216567

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Structure parameters

Formula	C22 H12 Br4 N2
Calculated formula	C22 H12 Br4 N2
SMILES	[C@H]12c3c(C[C@H]1c1c(C2)cc2c(c(ccc2Br)Br)n1)cc1c(c(ccc1Br)Br)n3.[C@@H]12c3c(C[C@@H]1c1c(C2)cc2c(c(ccc2Br)Br)n1)cc1c(c(ccc1Br)Br)n3
Title of publication	Preparation of solvent-free clathrand structures by the exclusion of an unwelcome guest
Authors of publication	Bishop, Roger; Rahman, A. Noman M. M.; Ashmore, Jason; Craig, Donald C.; Scudder, Marcia L.
Journal of publication	CrystEngComm
Year of publication	2002
Journal volume	4
Journal issue	101
Pages of publication	605
a	27.579 ± 0.007 Å
b	32.87 ± 0.008 Å
c	4.447 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	4031.3 ± 1.7 Å³
Cell temperature	294 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for significantly intense reflections	0.039
Weighted residual factors for all reflections included in the refinement	0.048
Goodness-of-fit parameter for all reflections included in the refinement	1.69
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7216567.cif
180496	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 7/21/65.	7216567.cif
116855	2014-06-14	cif/ Adding structures of 7216566, 7216567 via cif-deposit CGI script.	7216567.cif