Crystallography Open Database

Information card for entry 7037219

Preview

Coordinates	7037219.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H21 P Se
Calculated formula	C29 H21 P Se
SMILES	C1(=CC2(C=C(c3ccccc3)P1(c1c2cccc1)=[Se])c1ccccc1)c1ccccc1
Title of publication	2,4,6-Triphenylphosphinine and 2,4,6-triphenylposphabarrelene revisited: synthesis, reactivity and coordination chemistry.
Authors of publication	Rigo, M.; Sklorz, J. A. W.; Hatje, N.; Noack, F.; Weber, M.; Wiecko, J.; Müller, C
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	5
Pages of publication	2218 - 2226
a	9.8524 ± 0.0002 Å
b	12.4381 ± 0.0002 Å
c	18.8967 ± 0.0003 Å
α	87.7967 ± 0.0007°
β	89.7792 ± 0.0008°
γ	75.573 ± 0.0006°
Cell volume	2240.98 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0519
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0771
Weighted residual factors for all reflections included in the refinement	0.0831
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
176071 (current)	2016-02-05	cif/ Updating files of 7037218, 7037219, 7037220, 7037221 Original log message: Adding full bibliography for 7037218--7037221.cif.	7037219.cif
170295	2015-11-14	cif/ Adding structures of 7037218, 7037219, 7037220, 7037221 via cif-deposit CGI script.	7037219.cif