Crystallography Open Database

Information card for entry 7058311

Preview

Coordinates	7058311.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	diphenyl diseleride 1,2,4,5-tetrafluoro-3,6-diiodobenzene
Formula	C15 H10 F2 I Se2
Calculated formula	C15 H10 F2 I Se2
Title of publication	Energy framework approach to the supramolecular reactions: interplay of the secondary bonding interaction in Ph2E2 (E = Se, Te)/p-I-C6F4-I co-crystals
Authors of publication	Torubaev, Yury V.; Rai, Dhirendra K.; Skabitsky, Ivan V.; Pakhira, Srimanta; Dmitrienko, Artem
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	21
Pages of publication	7941
a	10.1178 ± 0.0007 Å
b	5.6743 ± 0.0004 Å
c	26.6419 ± 0.0018 Å
α	90°
β	94.613 ± 0.001°
γ	90°
Cell volume	1524.59 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
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	0.0322
Residual factor for significantly intense reflections	0.0229
Weighted residual factors for significantly intense reflections	0.0461
Weighted residual factors for all reflections included in the refinement	0.0484
Goodness-of-fit parameter for all reflections included in the refinement	1.0103
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
224930 (current)	2019-11-08	cif/ Updating files of 7058311, 7058312 Original log message: Adding full bibliography for 7058311--7058312.cif.	7058311.cif
214710	2019-04-20	cif/ Adding structures of 7058311, 7058312 via cif-deposit CGI script.	7058311.cif