Crystallography Open Database

Information card for entry 7003963

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Structure parameters

Formula	C29 H45 Cl11 N2
Calculated formula	C29 H45 Cl11 N2
Title of publication	N-Heterocyclic phosphenium cations: syntheses and cycloaddition reactions
Authors of publication	Caputo, Christine A.; Price, Jacquelyn T.; Jennings, Michael C.; McDonald, Robert; Jones, Nathan D.
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	26
Pages of publication	3461 - 3469
a	15.0405 ± 0.0006 Å
b	12.2573 ± 0.0003 Å
c	21.8456 ± 0.0009 Å
α	90°
β	90.102 ± 0.001°
γ	90°
Cell volume	4027.4 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0825
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1307
Weighted residual factors for all reflections included in the refinement	0.1466
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
301846 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure.	7003963.cif
179743	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 7/00/39.	7003963.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7003963.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7003963.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.	7003963.cif