Crystallography Open Database

Information card for entry 4105446

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Structure parameters

Formula	C38 H66 N P3
Calculated formula	C38 H66 N P3
SMILES	P(N(P(C1CCCCC1)C1CCCCC1)C#CP(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1
Title of publication	Remarkable Product Diversity in the "Self-Organized" Reaction of Deprotonated Acetonitrile with Chlorophosphines
Authors of publication	Kirsten Spannhoff; Nadine Kuhl; Gerald Kehr; Roland Fröhlich; Gerhard Erker
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	17836 - 17842
a	18.0863 ± 0.0005 Å
b	9.8117 ± 0.0003 Å
c	21.5144 ± 0.0007 Å
α	90°
β	95.016 ± 0.002°
γ	90°
Cell volume	3803.3 ± 0.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
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	0.0461
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1198
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4105446.cif
178800	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/54.	4105446.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4105446.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4105446.cif
30642	2011-11-14	../uploads/cif-deposit/cod/cif Adding structures of 4105446 via cif-deposit CGI script.	4105446.cif