Crystallography Open Database

Information card for entry 4086782

Preview

Structure parameters

Formula	C33 H29 O2 P
Calculated formula	C33 H29 O2 P
SMILES	P(c1ccccc1)(c1ccccc1)c1c(cccc1)C(c1ccc(OC)cc1)c1ccc(OC)cc1
Title of publication	Synthesis, Coordination Properties, and Catalytic Application of Triarylmethane-Monophosphines
Authors of publication	Iwai, Tomohiro; Tanaka, Ryotaro; Sawamura, Masaya
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	23
Pages of publication	3959
a	13.437 ± 0.003 Å
b	15.61 ± 0.003 Å
c	13.25 ± 0.003 Å
α	90°
β	111.649 ± 0.003°
γ	90°
Cell volume	2583.2 ± 1 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 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	0.0694
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1191
Goodness-of-fit parameter for all reflections included in the refinement	0.981
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4086782.cif
189948	2017-01-06	cif/ Updating files of 4086782, 4086783, 4086784, 4086785, 4086786, 4086787, 4086788, 4086789, 4086790, 4086791, 4086792, 4086793 Original log message: Adding full bibliography for 4086782--4086793.cif.	4086782.cif
188860	2016-12-03	cif/ Adding structures of 4086782, 4086783, 4086784, 4086785, 4086786, 4086787, 4086788, 4086789, 4086790, 4086791, 4086792, 4086793 via cif-deposit CGI script.	4086782.cif