Crystallography Open Database

Information card for entry 2108354

Preview

Coordinates	2108354.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H34 N6 O2 Se6
Calculated formula	C36 H34 N6 O2 Se6
SMILES	c1(c(C)c(c(c(c1C)C[Se]C#N)C)C[Se]C#N)C[Se]C#N.O=C1C=CC(=O)C=C1.c1(c(c(c(c(c1C)C[Se]C#N)C)C[Se]C#N)C)C[Se]C#N
Title of publication	Co-crystals of an organic triselenocyanate with ditopic Lewis bases: recurrent chalcogen bond interactions motifs
Authors of publication	Riel, Asia Marie S.; Jeannin, Olivier; Berryman, Orion B.; Fourmigué, Marc
Journal of publication	Acta Crystallographica Section B
Year of publication	2019
Journal volume	75
Journal issue	1
Pages of publication	34 - 38
a	10.008 ± 0.002 Å
b	10.4345 ± 0.0019 Å
c	10.76 ± 0.002 Å
α	93.538 ± 0.005°
β	117.528 ± 0.005°
γ	95.282 ± 0.005°
Cell volume	985.3 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.1368
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.1404
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
219800 (current)	2019-10-28	cif/2 Fixing Z values and formulae	2108354.cif
213455	2019-02-03	cif/ Updating files of 2108353, 2108354, 2108355 Original log message: Adding full bibliography for 2108353--2108355.cif.	2108354.cif
213258	2019-01-23	cif/ Adding structures of 2108353, 2108354, 2108355 via cif-deposit CGI script.	2108354.cif