Crystallography Open Database

Information card for entry 7225014

Preview

Coordinates	7225014.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H46 Cl14 D2 N10 Pt
Calculated formula	C42 H50 Cl14 N10 Pt
SMILES	[NH]1[Pt]2([N](=C(N)N(C=1N1CCCCC1)c1ccccc1)c1ccccc1)[N](c1ccccc1)=C(N(c1ccccc1)C(=[NH]2)N1CCCCC1)N.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[Cl-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[Cl-]
Title of publication	Identification and H(D)-bond energies of C-H(D)Cl interactions in chloride-haloalkane clusters: a combined X-ray crystallographic, spectroscopic, and theoretical study.
Authors of publication	Serebryanskaya, Tatiyana V.; Novikov, Alexander S.; Gushchin, Pavel V.; Haukka, Matti; Asfin, Ruslan E.; Tolstoy, Peter M.; Kukushkin, Vadim Yu
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2016
Journal volume	18
Journal issue	20
Pages of publication	14104 - 14112
a	13.1946 ± 0.0002 Å
b	17.8886 ± 0.0002 Å
c	23.6588 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	5584.26 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.057
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0545
Weighted residual factors for all reflections included in the refinement	0.0626
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
183790 (current)	2016-06-18	cif/ Updating files of 7225011, 7225012, 7225013, 7225014 Original log message: Adding full bibliography for 7225011--7225014.cif.	7225014.cif
182372	2016-04-28	cif/ Adding structures of 7225011, 7225012, 7225013, 7225014 via cif-deposit CGI script.	7225014.cif