Crystallography Open Database

Information card for entry 4081045

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Structure parameters

Formula	C50 H48 N4 Pt2
Calculated formula	C50 H48 N4 Pt2
Title of publication	Control of Olefin Hydroarylation Catalysis via a Sterically and Electronically Flexible Platinum(II) Catalyst Scaffold
Authors of publication	McKeown, Bradley A.; Gonzalez, Hector Emanuel; Michaelos, Thoe; Gunnoe, T. Brent; Cundari, Thomas R.; Crabtree, Robert H.; Sabat, Michal
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	14
Pages of publication	3903
a	8.2151 ± 0.0003 Å
b	14.4433 ± 0.0005 Å
c	17.3348 ± 0.0006 Å
α	90°
β	95.574 ± 0.001°
γ	90°
Cell volume	2047.1 ± 0.13 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
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	0.0261
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.0999
Goodness-of-fit parameter for all reflections included in the refinement	0.873
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4081045.cif
178699	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/10.	4081045.cif
87978	2013-08-27	cif/ Adding structures of 4081044, 4081045, 4081046, 4081047 via cif-deposit CGI script.	4081045.cif