Crystallography Open Database

Information card for entry 1557449

Preview

Coordinates	1557449.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H72 Cl F3 N3 O3 P S
Calculated formula	C55 H72 Cl F3 N3 O3 P S
Title of publication	Isolation of singlet carbene derived 2-phospha-1,3-butadienes and their sequential one-electron oxidation to radical cations and dications
Authors of publication	Sharma, Mahendra K.; Blomeyer, Sebastian; Glodde, Timo; Neumann, Beate; Stammler, Hans-Georg; Hinz, Alexander; van Gastel, Maurice; Ghadwal, Rajendra S.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	7
Pages of publication	1975 - 1984
a	11.0592 ± 0.0004 Å
b	12.9006 ± 0.0003 Å
c	18.7834 ± 0.0005 Å
α	98.063 ± 0.002°
β	91.131 ± 0.002°
γ	103.315 ± 0.003°
Cell volume	2578.25 ± 0.14 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0483
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1129
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
257364 (current)	2020-10-06	cif/ Updating files of 1557449, 1557450, 1557451, 1557452, 1557453, 1557454, 1557455 Original log message: Adding full bibliography for 1557449--1557455.cif.	1557449.cif
248752	2020-03-04	cif/ Adding structures of 1557449, 1557450, 1557451, 1557452, 1557453, 1557454, 1557455 via cif-deposit CGI script.	1557449.cif