Crystallography Open Database

Information card for entry 4349149

Preview

Coordinates	4349149.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H48 Cr O3 Sn
Calculated formula	C31 H48 Cr O3 Sn
SMILES	[Sn]([Cr]1234(C#[O])(C#[O])(C#[O])[c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(C1CCCCC1)(C1CCCCC1)C1CCCCC1
Title of publication	Thermodynamic, Kinetic, Structural, and Computational Studies of the Ph<sub>3</sub>Sn-H, Ph<sub>3</sub>Sn-SnPh<sub>3</sub>, and Ph<sub>3</sub>Sn-Cr(CO)<sub>3</sub>C<sub>5</sub>Me<sub>5</sub> Bond Dissociation Enthalpies.
Authors of publication	Cai, Xiaochen; Majumdar, Subhojit; Fortman, George C.; Koppaka, Anjaneyulu; Serafim, Leonardo; Captain, Burjor; Temprado, Manuel; Hoff, Carl D.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	20
Pages of publication	10751 - 10766
a	18.1471 ± 0.0008 Å
b	17.7577 ± 0.0008 Å
c	9.7232 ± 0.0004 Å
α	90°
β	95.814 ± 0.001°
γ	90°
Cell volume	3117.2 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0684
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1339
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
233626 (current)	2019-11-23	cif/ Adding structures of 4349149, 4349150 via cif-deposit CGI script.	4349149.cif