Crystallography Open Database

Information card for entry 4073806

Preview

Coordinates	4073806.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(TMS-N=P(Ph)2)CH]2Ba
Formula	C62 H78 Ba N4 P4 Si4
Calculated formula	C62 H78 Ba N4 P4 Si4
SMILES	[Ba]12([N](=P(C=P(c3ccccc3)(N1[Si](C)(C)C)c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)C)[N](=P(C=P(N2[Si](C)(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)C
Title of publication	Syntheses, Structures, and Reactivity of Barium Carbene Complexes with Chelating Bis-iminophosphorano Arms
Authors of publication	Orzechowski, Lars; Harder, Sjoerd
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	23
Pages of publication	5501
a	13.2021 ± 0.0003 Å
b	20.3922 ± 0.0005 Å
c	28.6081 ± 0.0007 Å
α	90°
β	104.565 ± 0.001°
γ	90°
Cell volume	7454.4 ± 0.3 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0635
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.107
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4073806.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4073806.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4073806.cif
46556	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4073806 via cif-deposit CGI script.	4073806.cif