Crystallography Open Database

Information card for entry 7003599

Preview

Coordinates	7003599.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H59 Ca N3 O
Calculated formula	C45 H59 Ca N3 O
SMILES	[Ca]1([O]2CCCC2)([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)N(c1ccccc1)c1ccccc1
Title of publication	Insertion reactions of β-diketiminate-stabilised calcium amides with 1,3-dialkylcarbodiimides
Authors of publication	Barrett, Anthony G. M.; Crimmin, Mark R.; Hill, Michael S.; Hitchcock, Peter B.; Procopiou, Panayiotis A.
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	33
Pages of publication	4474 - 4481
a	12.5773 ± 0.0003 Å
b	18.5052 ± 0.0004 Å
c	19.8953 ± 0.0003 Å
α	63.586 ± 0.001°
β	79.436 ± 0.001°
γ	79.604 ± 0.001°
Cell volume	4051.04 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0837
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1111
Weighted residual factors for all reflections included in the refinement	0.1259
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
179739 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/35.	7003599.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7003599.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7003599.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7003599.cif