Crystallography Open Database

Information card for entry 4064676

Preview

Coordinates	4064676.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H26 Ge S2
Calculated formula	C40 H26 Ge S2
SMILES	[Ge]1(C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(C#Cc1ccsc1)C#Cc1cscc1
Title of publication	Synthesis, Characterization, and Crystal Structures of 1,1-Disubstituted-2,3,4,5-tetraphenylgermoles That Exhibit Aggregation-Induced Emission
Authors of publication	Bandrowsky, Teresa L.; Carroll, James B.; Braddock-Wilking, Janet
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	13
Pages of publication	3559
a	9.4478 ± 0.0001 Å
b	18.0622 ± 0.0002 Å
c	18.7168 ± 0.0002 Å
α	90°
β	101.252 ± 0.001°
γ	90°
Cell volume	3132.59 ± 0.06 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0471
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for all reflections	0.127
Weighted residual factors for significantly intense reflections	0.118
Weighted residual factors for all reflections included in the refinement	0.1269
Goodness-of-fit parameter for all reflections included in the refinement	0.9499
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.	4064676.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064676.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064676.cif
32995	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4064676 via cif-deposit CGI script.	4064676.cif