Crystallography Open Database

Information card for entry 1502891

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Structure parameters

Common name	phosphafluorene
Formula	C42 H33 O4 P
Calculated formula	C42 H33 O4 P
SMILES	P1(=O)(c2c(c3c4ccccc4OCc3cc2c2ccccc2)c2c1c(cc1c2c2c(OC1)cccc2)c1ccccc1)C.O=C(C)C
Title of publication	Asymmetric synthesis and photophysical properties of benzopyrano- or naphthopyrano-fused helical phosphafluorenes.
Authors of publication	Fukawa, Naohiro; Osaka, Takuya; Noguchi, Keiichi; Tanaka, Ken
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	6
Pages of publication	1324 - 1327
a	13.8985 ± 0.0006 Å
b	14.4684 ± 0.0006 Å
c	17.6975 ± 0.0007 Å
α	90°
β	114.023 ± 0.002°
γ	90°
Cell volume	3250.5 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.161
Residual factor for significantly intense reflections	0.09
Weighted residual factors for significantly intense reflections	0.2136
Weighted residual factors for all reflections included in the refinement	0.2399
Goodness-of-fit parameter for all reflections included in the refinement	1.442
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	1502891.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.	1502891.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502891.cif
36843	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502891 via cif-deposit CGI script.	1502891.cif