Crystallography Open Database

Information card for entry 4302658

Preview

Coordinates	4302658.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H38 N4 O
Calculated formula	C28 H38 N4 O
SMILES	C1[C@@]2(C(=O)[C@@](CN1C)(CN(C2)C1(CN(CCN(C1)C)C)C)c1ccccc1)c1ccccc1
Title of publication	Novel Bispidine Ligands and Their First-Row Transition Metal Complexes: Trigonal Bipyramidal and Trigonal Prismatic Geometries
Authors of publication	Peter Comba; Christina Haaf; Hubert Wadepohl
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	6604 - 6614
a	10.738 ± 0.005 Å
b	10.891 ± 0.005 Å
c	11.048 ± 0.005 Å
α	92.174 ± 0.008°
β	93.011 ± 0.013°
γ	110.066 ± 0.011°
Cell volume	1209.8 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0914
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1417
Weighted residual factors for all reflections included in the refinement	0.1583
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
179064 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/26.	4302658.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4302658.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4302658.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4302658.cif