Crystallography Open Database

Information card for entry 7056871

Preview

Coordinates	7056871.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H26 I N2 O P Pt
Calculated formula	C25 H26 I N2 O P Pt
SMILES	c1cccc2c3c(cccn3=O)[Pt](C)(C)([n]12)(I)[P](C)(c1ccccc1)c1ccccc1
Title of publication	An in-depth investigation on the C‒I bond activation by rollover cycloplatinated(ii) complexes bearing monodentate phosphane ligands: kinetic and kinetic isotope effect
Authors of publication	Shahsavari, Hamid R.; Babadi Aghakhanpour, Reza; Fereidoonnezhad, Masood
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	4
Pages of publication	2564
a	7.3568 ± 0.0004 Å
b	14.9891 ± 0.0009 Å
c	21.0736 ± 0.0011 Å
α	90°
β	96.417 ± 0.004°
γ	90°
Cell volume	2309.3 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
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	0.0819
Residual factor for significantly intense reflections	0.0636
Weighted residual factors for significantly intense reflections	0.1739
Weighted residual factors for all reflections included in the refinement	0.1823
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
230275 (current)	2019-11-17	cif/ Updating files of 7056871 Original log message: Adding full bibliography for 7056871.cif.	7056871.cif
205018	2018-01-10	cif/ Adding structures of 7056871 via cif-deposit CGI script.	7056871.cif