Crystallography Open Database

Information card for entry 4336677

Preview

Coordinates	4336677.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H52 B Mn N6 O3
Calculated formula	C52 H52 B Mn N6 O3
SMILES	[Mn]12(=C3N([B](N4C=1N(C=C4)c1c(cc(cc1C)C)C)(N1C=2N(C=C1)c1c(cc(cc1C)C)C)c1ccccc1)C=CN3c1c(cc(cc1C)C)C)(C#[O])(C#[O])C#[O].Cc1ccccc1
Title of publication	A Tripodal Ligand Constructed from Mesoionic Carbene Donors
Authors of publication	Wei-Tsung Lee; Diane A. Dickie; Alejandro J. Metta-Magaña; Jeremy M. Smith
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	12842 - 12846
a	12.3972 ± 0.0011 Å
b	17.5694 ± 0.0016 Å
c	23.085 ± 0.002 Å
α	90°
β	92.328 ± 0.002°
γ	90°
Cell volume	5024 ± 0.8 Å³
Cell temperature	101 ± 2 K
Ambient diffraction temperature	101 ± 2 K
Number of distinct elements	6
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	0.136
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.1371
Weighted residual factors for all reflections included in the refinement	0.1593
Goodness-of-fit parameter for all reflections included in the refinement	0.941
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
179469 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/66.	4336677.cif
102684	2014-02-21	cif/ Adding structures of 4336677 via cif-deposit CGI script.	4336677.cif