Crystallography Open Database

Information card for entry 4325847

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Structure parameters

Common name	6
Formula	C40 H28 O2 P2
Calculated formula	C40 H28 O2 P2
SMILES	c1(ccc2c3c1ccc1ccc(P(=O)(c4ccccc4)c4ccccc4)c(cc2)c31)P(=O)(c1ccccc1)c1ccccc1
Title of publication	Metallacyclophanes of 1,6-Bis(diphenylphosphino)pyrene: Excimeric Emission and Effect of Oxygen on Stability of the Rings
Authors of publication	Jian Hu; Minh-Hai Nguyen; John H. K. Yip
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	7429 - 7439
a	9.1022 ± 0.0005 Å
b	9.5051 ± 0.0005 Å
c	9.9259 ± 0.0006 Å
α	67.706 ± 0.001°
β	71.735 ± 0.001°
γ	77.666 ± 0.001°
Cell volume	750.14 ± 0.07 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0518
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.1298
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4325847.cif
179361	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/58.	4325847.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325847.cif
46883	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4325847 via cif-deposit CGI script.	4325847.cif