Crystallography Open Database

Information card for entry 8105684

Preview

Coordinates	8105684.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H14 Br2 F4 I2 N4
Calculated formula	C30 H14 Br2 F4 I2 N4
SMILES	Ic1c(F)c(F)c(I)c(F)c1F.Brc1nc2c(ccc3cccnc23)cc1.Brc1nc2c(cc1)ccc1cccnc21
Title of publication	Halogen bonds in the crystal structure of 2-bromo-1,10-phenanthroline – 1,4-diiodotetrafluorobenzene (2/1), C30H14Br2F4I2N4
Authors of publication	Dang, Limin; Huang, Saijin; Yin, Aiwu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	3
Pages of publication	469 - 471
a	9.4531 ± 0.0003 Å
b	40.9487 ± 0.0015 Å
c	7.5118 ± 0.0003 Å
α	90°
β	95.11 ± 0.003°
γ	90°
Cell volume	2896.2 ± 0.18 Å³
Cell temperature	287.15 ± 0.1 K
Ambient diffraction temperature	287.15 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0581
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0764
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
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
276760 (current)	2022-07-11	cif/ Adding structures of 8105684 via cif-deposit CGI script.	8105684.cif