Crystallography Open Database

Information card for entry 4502260

Preview

Coordinates	4502260.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27.69 H16.91 Br3 Cl0.86 O6.26
Calculated formula	C27.693 H16.914 Br3 Cl0.858 O6.264
Title of publication	Examination of Halogen Bonding Interactions in Electronically Distinct but Structurally Related Tris(haloarenes)
Authors of publication	Pigge, F. Christopher; Vangala, Venu R.; Swenson, Dale C.; Rath, Nigam P.
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	1
Pages of publication	224
a	46.434 ± 0.005 Å
b	3.9139 ± 0.0005 Å
c	34.656 ± 0.004 Å
α	90°
β	120.273 ± 0.005°
γ	90°
Cell volume	5439.4 ± 1.1 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 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	0.0603
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0886
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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