Crystallography Open Database

Information card for entry 7209507

7209506 << 7209507 >> 7209508

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Structure parameters

Formula	C17 H35 Br N2 O
Calculated formula	C17 H35 Br N2 O
SMILES	[Br-].O.n1(c(c([n+](c1)CCCCCC)C)C)CCCCCC
Title of publication	Iodo-imidazolium salts: halogen bonding in crystals and anion-templated pseudorotaxanes
Authors of publication	Caballero, Antonio; Bennett, Sam; Serpell, Christopher J.; Beer, Paul D.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	16
Pages of publication	3076
a	8.7542 ± 0.0002 Å
b	9.3695 ± 0.0002 Å
c	13.6378 ± 0.0004 Å
α	71.4823 ± 0.001°
β	74.1255 ± 0.0011°
γ	73.9467 ± 0.0011°
Cell volume	997.94 ± 0.04 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0727
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for all reflections	0.1213
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.1213
Goodness-of-fit parameter for all reflections included in the refinement	0.92
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
301863 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure.	7209507.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7209507.cif
86003	2013-05-09	cif/ Adding structures of 7209505, 7209506, 7209507, 7209508 via cif-deposit CGI script.	7209507.cif