Crystallography Open Database

Information card for entry 4068918

Preview

Coordinates	4068918.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H72 Ca N6 Si6
Calculated formula	C32 H72 Ca N6 Si6
SMILES	[Ca]12([N]3=C4N([Si](C1([Si](C)(C)C)[Si](C)(C)C)(C)C)CCCN4CCC3)[N]1=C3N([Si](C2([Si](C)(C)C)[Si](C)(C)C)(C)C)CCCN3CCC1
Title of publication	An Ether-Free, Internally Coordinated Dialkylcalcium(II) Complex†
Authors of publication	Coles, Martyn P.; Sözerli, Sebnem E.; Smith, J. David; Hitchcock, Peter B.; Day, Iain J.
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	5
Pages of publication	1579
a	22.5814 ± 0.0004 Å
b	19.9824 ± 0.0002 Å
c	20.5016 ± 0.0003 Å
α	90°
β	109.414 ± 0.001°
γ	90°
Cell volume	8725 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0741
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1059
Weighted residual factors for all reflections included in the refinement	0.1218
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation probe	x-ray
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
178579 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/89.	4068918.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068918.cif
40041	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068918 via cif-deposit CGI script.	4068918.cif