Crystallography Open Database

Information card for entry 4505844

Preview

Coordinates	4505844.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	fac-(diethylenetriamine)tricyanocobalt(III) monohydrate
Formula	C7 H15 Co N6 O
Calculated formula	C7 H15 Co N6 O
SMILES	[Co]12([NH2]CC[NH]1CC[NH2]2)(C#N)(C#N)C#N.O
Title of publication	Crystal Structures of Neutral Cobalt(III) Complexes: Common Hydrogen-Bonding Patterns Observed in Compounds of Different Molecular Structures
Authors of publication	Chun, Hyungphil; Bernal, Ivan
Journal of publication	Crystal Growth & Design
Year of publication	2001
Journal volume	1
Journal issue	2
Pages of publication	143
a	8.2641 ± 0.001 Å
b	13.261 ± 0.003 Å
c	10.393 ± 0.002 Å
α	90°
β	91.93 ± 0.02°
γ	90°
Cell volume	1138.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0415
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for all reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.0849
Goodness-of-fit parameter for all reflections	1.086
Goodness-of-fit parameter for all reflections included in the refinement	1.135
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
179594 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/58.	4505844.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505844.cif
54200	2012-04-24	cif/ Adding structures of 4505843, 4505844, 4505845, 4505846, 4505847, 4505848, 4505849 via cif-deposit CGI script.	4505844.cif