Crystallography Open Database

Information card for entry 4122001

4122000 << 4122001 >> 4122002

Preview

Coordinates	4122001.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H52 Si2
Calculated formula	C42 H52 Si2
SMILES	c1c2c(c3ccccc3c2cc2c(c3ccccc3c12)C#C[Si](C(C)C)(C(C)C)C(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C
Title of publication	Experimental and Computational Studies of the Neutral and Reduced States of Indeno[1,2-b]fluorene.
Authors of publication	Rose, Bradley D.; Sumner, Natalie J.; Filatov, Alexander S.; Peters, Steven J.; Zakharov, Lev N.; Petrukhina, Marina A.; Haley, Michael M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	25
Pages of publication	9181 - 9189
a	11.393 ± 0.003 Å
b	16.693 ± 0.004 Å
c	11.163 ± 0.002 Å
α	90°
β	119.083 ± 0.004°
γ	90°
Cell volume	1855.3 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
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	0.097
Residual factor for significantly intense reflections	0.0824
Weighted residual factors for significantly intense reflections	0.1955
Weighted residual factors for all reflections included in the refinement	0.2037
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
179022 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/20.	4122001.cif
119130	2014-07-05	cif/ Updating files of 4122001, 4122002 Original log message: Adding full bibliography for 4122001--4122002.cif.	4122001.cif
116446	2014-06-12	cif/ Adding structures of 4122001 via cif-deposit CGI script.	4122001.cif