Crystallography Open Database

Information card for entry 7040033

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Structure parameters

Formula	C59 H81 N5 P2 S
Calculated formula	C59 H81 N5 P2 S
SMILES	S(P1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C(P1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=Nc1ccccc1
Title of publication	Reactions of a persistent phosphinyl radical/diphosphine with heteroallenes.
Authors of publication	Giffin, Nick A.; Hendsbee, Arthur D.; Masuda, Jason D.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	32
Pages of publication	12636 - 12638
a	12.751 ± 0.006 Å
b	13.14 ± 0.006 Å
c	17.906 ± 0.009 Å
α	86.729 ± 0.007°
β	85.693 ± 0.008°
γ	65.164 ± 0.007°
Cell volume	2714 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.3317
Residual factor for significantly intense reflections	0.1097
Weighted residual factors for significantly intense reflections	0.1989
Weighted residual factors for all reflections included in the refinement	0.3029
Goodness-of-fit parameter for all reflections included in the refinement	0.947
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
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7040033.cif
186443	2016-09-10	cif/ Updating files of 7040032, 7040033, 7040034 Original log message: Adding full bibliography for 7040032--7040034.cif.	7040033.cif
184636	2016-07-23	cif/ Adding structures of 7040032, 7040033, 7040034 via cif-deposit CGI script.	7040033.cif