Crystallography Open Database

Information card for entry 7010397

Preview

Coordinates	7010397.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H50 Cl6 N6 O2
Calculated formula	C16 H50 Cl6 N6 O2
SMILES	CC(C)(C[NH2+]CC[NH3+])C[NH2+]CC[NH2+]CC(C)(C)C[NH2+]CC[NH3+].[Cl-].[Cl-].[Cl-].O.[Cl-].[Cl-].[Cl-].O
Title of publication	Inter- and intra-molecular pathways in polyamine synthesis from diamines †
Authors of publication	Choi, Min-Ho; Kim, Bok Jo; Kim, Il-Chool; Kim, Seo-Hyang; Kim, Yang; Harrowfield, Jack M.; Lee, Man-Kil; Mocerino, Mauro; Rukmini, Elisabeth; Skelton, Brian W.; White, Allan H.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2001
Journal issue	5
Pages of publication	707
a	7.0501 ± 0.0008 Å
b	18.946 ± 0.002 Å
c	11.005 ± 0.0012 Å
α	90°
β	105.383 ± 0.001°
γ	90°
Cell volume	1417.3 ± 0.3 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 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	0.029
Residual factor for significantly intense reflections	0.026
Weighted residual factors for all reflections	0.038
Weighted residual factors for all reflections included in the refinement	0.037
Goodness-of-fit parameter for all reflections	1.427
Goodness-of-fit parameter for all reflections included in the refinement	1.476
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7010397.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7010397.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7010397.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7010397.cif