Crystallography Open Database

Information card for entry 4323799

Preview

Coordinates	4323799.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H44 Cu F3 O3 S Si4 Ti
Calculated formula	C27 H44 Cu F3 O3 S Si4 Ti
SMILES	[Cu]123([C]([Si](C)(C)C)#[C]2[Ti]456789%10%11([C]3#[C]1[Si](C)(C)C)([c]1([cH]5[cH]6[cH]7[cH]81)[Si](C)(C)C)[c]1([Si](C)(C)C)[cH]9[cH]%10[cH]%11[cH]41)OS(=O)(=O)C(F)(F)F
Title of publication	Monomeric Bis(η2-alkyne)copper(I) and -silver(I) Halides, Pseudohalides, and Arenethiolates
Authors of publication	Maurits D. Janssen; Mathias Herres; Laszló Zsolnai; Anthony L. Spek; David M. Grove; Heinrich Lang; Gerard van Koten
Journal of publication	Inorganic Chemistry
Year of publication	1996
Journal volume	35
Pages of publication	2476 - 2483
a	12.8547 ± 0.0007 Å
b	21.3398 ± 0.0018 Å
c	18.2787 ± 0.001 Å
α	90°
β	133.623 ± 0.006°
γ	90°
Cell volume	3629.7 ± 0.6 Å³
Number of distinct elements	8
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
Residual factor for significantly intense reflections	0
Weighted residual factors for all reflections	0
Weighted residual factors for significantly intense reflections	0
Goodness-of-fit parameter for all reflections	0
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4323799.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4323799.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4323799.cif
24048	2011-08-12	../uploads/cif-deposit/cod/cif Adding structures of 4323799 via cif-deposit CGI script.	4323799.cif