Crystallography Open Database

Information card for entry 1514397

Preview

Coordinates	1514397.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102.5 H113 Cl N2 Pt
Calculated formula	C78 H85 Cl N2 Pt
SMILES	[Pt]1([N](=C2C(=[N]1c1cc(cc(c1)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)c1cccc3cccc2c13)c1cc(cc(c1)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(Cl)c1ccccc1
Title of publication	Arene C‒H bond activation across Pt(ii)‒OH bonds: catalyzed vs. uncatalyzed pathways
Authors of publication	Lohr, Tracy L.; Piers, Warren E.; Parvez, Masood
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	2
Pages of publication	770
a	12.0941 ± 0.0003 Å
b	15.39 ± 0.0004 Å
c	25.2421 ± 0.0005 Å
α	101.259 ± 0.0009°
β	98.6734 ± 0.001°
γ	111.101 ± 0.0007°
Cell volume	4171.5 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.041
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.097
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1514397.cif
110118	2014-04-18	cif/ Adding structures of 1514396, 1514397 via cif-deposit CGI script.	1514397.cif