Crystallography Open Database

Information card for entry 1503386

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Structure parameters

Formula	C79 H83 P2
Calculated formula	C79 H83 P2
Title of publication	Phosphaalkenes in pi-conjugation with acetylenic arenes.
Authors of publication	Geng, Xue-Li; Hu, Qi; Schäfer, Bernhard; Ott, Sascha
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	4
Pages of publication	692 - 695
a	10.095 ± 0.002 Å
b	10.465 ± 0.002 Å
c	17.655 ± 0.004 Å
α	85.03 ± 0.03°
β	76.92 ± 0.03°
γ	66.43 ± 0.03°
Cell volume	1665.2 ± 0.7 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0684
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1281
Weighted residual factors for all reflections included in the refinement	0.1398
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503386.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503386.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503386.cif
37259	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503386 via cif-deposit CGI script.	1503386.cif