Crystallography Open Database

Information card for entry 1514396

Preview

Coordinates	1514396.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H90 N2 Pt
Calculated formula	C84 H90 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)(c1ccccc1)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	19.1854 ± 0.0003 Å
b	19.6691 ± 0.0004 Å
c	24.6274 ± 0.0004 Å
α	90°
β	108.482 ± 0.0009°
γ	90°
Cell volume	8814.1 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.085
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1495
Weighted residual factors for all reflections included in the refinement	0.1603
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514396.cif
110118	2014-04-18	cif/ Adding structures of 1514396, 1514397 via cif-deposit CGI script.	1514396.cif