Crystallography Open Database

Information card for entry 7209013

7209012 << 7209013 >> 7209014

Preview

Coordinates	7209013.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3_vac
Formula	C44 H44 Cd2 I4 N8
Calculated formula	C44 H44 Cd2 I4 N8
SMILES	c1cn2c(C)[n]1[Cd](I)(I)[n]1ccn(c1C)Cc1ccc(c3ccc(Cn4cc[n](c4C)[Cd](I)(I)[n]4ccn(c4C)Cc4ccc(c5ccc(C2)cc5)cc4)cc3)cc1
Title of publication	Solvent diffusion and binding in a ‘nonporous’ molecular crystal
Authors of publication	Jacobs, Tia; Barbour, Leonard J.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	8
Pages of publication	1512
a	18.081 ± 0.002 Å
b	16.3388 ± 0.0018 Å
c	9.322 ± 0.001 Å
α	90°
β	113.628 ± 0.002°
γ	90°
Cell volume	2523.1 ± 0.5 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0577
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.143
Weighted residual factors for all reflections included in the refinement	0.148
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
180421 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/90.	7209013.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7209013.cif
73562	2013-02-20	cif/ Adding structures of 7209006, 7209007, 7209008, 7209009, 7209010, 7209011, 7209012, 7209013 via cif-deposit CGI script.	7209013.cif