Crystallography Open Database

Information card for entry 7117402

Preview

Coordinates	7117402.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 O
Calculated formula	C20 H17.6667 O
SMILES	Oc1ccc(cc1)C(c1ccccc1)(c1ccccc1)C
Title of publication	Electrophilic phosphonium cations catalyze hydroarylation and hydrothiolation of olefins
Authors of publication	Pérez, Manuel; Mahdi, Tayseer; Hounjet, Lindsay J.; Stephan, Douglas W.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2015
Journal volume	51
Journal issue	56
Pages of publication	11301 - 11304
a	9.39 ± 0.006 Å
b	15.536 ± 0.011 Å
c	17.758 ± 0.011 Å
α	64.69 ± 0.02°
β	79.19 ± 0.02°
γ	85.9 ± 0.03°
Cell volume	2300 ± 3 Å³
Cell temperature	150 K
Ambient diffraction temperature	149.71 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	0.2263
Residual factor for significantly intense reflections	0.0958
Weighted residual factors for significantly intense reflections	0.2355
Weighted residual factors for all reflections included in the refinement	0.3466
Goodness-of-fit parameter for all reflections included in the refinement	0.9108
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
210998 (current)	2018-09-15	cif/7/11/74/ Updating bibliography in entries 7117402, 7117430. Marking entry 7117430 as a duplicate of entry 7117402.	7117402.cif
194155	2017-03-10	cif/7 Fixing some Z values and formulae.	7117402.cif
139956	2015-07-03	cif/ Adding structures of 7117402 via cif-deposit CGI script.	7117402.cif