Crystallography Open Database

Information card for entry 1514735

Preview

Coordinates	1514735.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H72 Ca N2 O3 Si
Calculated formula	C49 H72 Ca N2 O3 Si
SMILES	CC(c1cccc(c1N1[Ca]([O]2CCCC2)([O]2CCCC2)([O]2CCCC2)N(c2c(cccc2C(C)C)C(C)C)[SiH]1c1ccccc1)C(C)C)C.Cc1ccccc1
Title of publication	Hetero-dehydrocoupling of silanes and amines by heavier alkaline earth catalysis
Authors of publication	Hill, Michael S.; Liptrot, David J.; MacDougall, Dugald J.; Mahon, Mary F.; Robinson, Thomas P.
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	11
Pages of publication	4212
a	10.2642 ± 0.0002 Å
b	22.7621 ± 0.0006 Å
c	20.7835 ± 0.0005 Å
α	90°
β	98.249 ± 0.002°
γ	90°
Cell volume	4805.5 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.1379
Residual factor for significantly intense reflections	0.0756
Weighted residual factors for significantly intense reflections	0.199
Weighted residual factors for all reflections included in the refinement	0.227
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1514735.cif
110238	2014-04-18	cif/ Adding structures of 1514732, 1514733, 1514734, 1514735, 1514736 via cif-deposit CGI script.	1514735.cif