Crystallography Open Database

Information card for entry 1515799

Preview

Coordinates	1515799.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H94 O2 Sn2
Calculated formula	C76 H94 O2 Sn2
SMILES	[Sn]([Sn]c1c(cc(OC)cc1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)c1c(cc(OC)cc1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.c1(ccccc1)C.c1(ccccc1)C
Title of publication	Substituent effects in ditetrel alkyne analogues: multiple vs. single bonded isomers
Authors of publication	Peng, Yang; Fischer, Roland C.; Merrill, W. Alexander; Fischer, Jelena; Pu, Lihung; Ellis, Bobby D.; Fettinger, James C.; Herber, Rolfe H.; Power, Philip P.
Journal of publication	Chemical Science
Year of publication	2010
Journal volume	1
Journal issue	4
Pages of publication	461
a	10.851 ± 0.002 Å
b	12.507 ± 0.002 Å
c	13.88 ± 0.003 Å
α	96.444 ± 0.003°
β	97.785 ± 0.003°
γ	114.634 ± 0.003°
Cell volume	1666.5 ± 0.5 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0662
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1678
Weighted residual factors for all reflections included in the refinement	0.1696
Goodness-of-fit parameter for all reflections included in the refinement	1.163
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.	1515799.cif
112257	2014-04-30	cif/ Adding structures of 1515794, 1515795, 1515796, 1515797, 1515798, 1515799, 1515800, 1515801, 1515802, 1515803, 1515804, 1515805, 1515806, 1515807, 1515808 via cif-deposit CGI script.	1515799.cif