Crystallography Open Database

Information card for entry 1517811

Preview

Coordinates	1517811.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H54 Br2 N10 O2 Pt
Calculated formula	C40 H54 Br2 N10 O2 Pt
SMILES	[Pt]12([NH]=C(N(C(=[N]2c2ccccc2)N)c2ccccc2)N2CCCCC2)[NH]=C(N(c2ccccc2)C(=[N]1c1ccccc1)N)N1CCCCC1.[Br-].[Br-].OC.OC
Title of publication	Anionic halide···alcohol clusters in the solid state.
Authors of publication	Gushchin, Pavel V.; Kuznetsov, Maxim L.; Haukka, Matti; Kukushkin, Vadim Yu
Journal of publication	The journal of physical chemistry. A
Year of publication	2014
Journal volume	118
Journal issue	40
Pages of publication	9529 - 9539
a	8.947 ± 0.0009 Å
b	10.8626 ± 0.0011 Å
c	11.7344 ± 0.0012 Å
α	94.084 ± 0.005°
β	109.329 ± 0.005°
γ	104.174 ± 0.005°
Cell volume	1028.84 ± 0.19 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0983
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0654
Weighted residual factors for all reflections included in the refinement	0.0709
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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.	1517811.cif
127173	2014-11-12	cif/ Updating files of 1517806, 1517807, 1517808, 1517809, 1517810, 1517811 Original log message: Adding full bibliography for 1517806--1517811.cif.	1517811.cif
124134	2014-09-23	cif/ Adding structures of 1517806, 1517807, 1517808, 1517809, 1517810, 1517811 via cif-deposit CGI script.	1517811.cif