Crystallography Open Database

Information card for entry 7112012

7112011 << 7112012 >> 7112013

Preview

Coordinates	7112012.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H68 Cu2 F12 I2 N6 P2
Calculated formula	C74 H68 Cu2 F12 I2 N6 P2
SMILES	c1(ccc2c3[n]1[Cu]([n]1c(c4c(cc(cc4C)C)C)ccc(c31)cc2)[n]1ccccc1/C=C/c1[n](cccc1)[Cu]1[n]2c(ccc3ccc4ccc([n]1c4c23)c1c(c(c(I)c(c1C)C)C)C)c1c(cc(cc1C)C)C)c1c(c(c(I)c(c1C)C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	A five-component nanorotor with speed regulation
Authors of publication	Soumen K. Samanta; Jan W. Bats; Michael Schmittel
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	2364
a	11.4761 ± 0.0006 Å
b	12.0349 ± 0.0006 Å
c	14.8885 ± 0.0007 Å
α	107.877 ± 0.001°
β	106.825 ± 0.001°
γ	101.575 ± 0.001°
Cell volume	1776.14 ± 0.15 Å³
Cell temperature	171 ± 2 K
Ambient diffraction temperature	171 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0851
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1578
Weighted residual factors for all reflections included in the refinement	0.1707
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
180234 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/20.	7112012.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7112012.cif
103340	2014-02-28	cif/ Adding structures of 7112012 via cif-deposit CGI script.	7112012.cif