Crystallography Open Database

Information card for entry 4330921

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Structure parameters

Formula	C26 H38 Cl N2 P
Calculated formula	C26 H38 Cl N2 P
SMILES	P1(Cl)N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(C(C)C)cccc1C(C)C
Title of publication	Preparation of a Diphosphine with Persistent Phosphinyl Radical Character in Solution: Characterization, Reactivity with O2, S8, Se, Te, and P4, and Electronic Structure Calculations
Authors of publication	Nick A. Giffin; Arthur D. Hendsbee; Tracey L. Roemmele; Michael D. Lumsden; Cory C. Pye; Jason D. Masuda
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	11837 - 11850
a	12.017 ± 0.005 Å
b	16.597 ± 0.007 Å
c	12.765 ± 0.005 Å
α	90°
β	97.632 ± 0.005°
γ	90°
Cell volume	2523.4 ± 1.8 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.0589
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0891
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
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.	4330921.cif
179412	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/09.	4330921.cif
80381	2013-04-07	cif/ Adding structures of 4330921 via cif-deposit CGI script.	4330921.cif