Crystallography Open Database

Information card for entry 7112156

Preview

Coordinates	7112156.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dimesitylsilanediol with 7-azaindole
Formula	C25 H30 N2 O2 Si
Calculated formula	C25 H30 N2 O2 Si
SMILES	[Si](O)(O)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[nH]1c2ncccc2cc1
Title of publication	Supramolecular hydrogen-bonding assembly of silanediols with bifunctional heterocycles
Authors of publication	Tran, Ngon T.; Wilson, Sean O.; Franz, Annaliese K.
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	3738
a	11.9457 ± 0.001 Å
b	11.0271 ± 0.001 Å
c	17.2592 ± 0.0015 Å
α	90°
β	97.921 ± 0.001°
γ	90°
Cell volume	2251.8 ± 0.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
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	0.0484
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1121
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7112156.cif
138945	2015-06-09	cif/7/11/ (antanas@echidna.ibt.lt) Removing tags citting the parts of the original paper from CIFs 7112156, 7112157, 7112158, 7112159.	7112156.cif
107450	2014-03-19	cif/ Adding structures of 7112156, 7112157, 7112158, 7112159 via cif-deposit CGI script.	7112156.cif