Crystallography Open Database

Information card for entry 4508302

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Structure parameters

Chemical name	PC-4-55-6 (4-Br-F4-phenyl)-4-I-F4-benzamide, 4,4-bipyridyl
Formula	C36 H10 Br2 F16 I2 N4 O2
Calculated formula	C36 H10 Br2 F16 I2 N4 O2
SMILES	Brc1c(c(c(c(c1F)F)NC(=O)c1c(c(c(I)c(c1F)F)F)F)F)F.c1c(ccnc1)c1ccncc1.Ic1c(c(c(c(c1F)F)C(=O)Nc1c(c(c(Br)c(c1F)F)F)F)F)F
Title of publication	Establishing a Hierarchy of Halogen Bonding by Engineering Crystals without Disorder
Authors of publication	Aaker Christer B.; Chopade, Prashant D.; Desper, John
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	9
Pages of publication	4145
a	4.7774 ± 0.0007 Å
b	7.9111 ± 0.001 Å
c	25.928 ± 0.004 Å
α	89.199 ± 0.008°
β	85.294 ± 0.009°
γ	75.073 ± 0.008°
Cell volume	943.6 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.127
Residual factor for significantly intense reflections	0.0842
Weighted residual factors for significantly intense reflections	0.1864
Weighted residual factors for all reflections included in the refinement	0.2117
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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