Crystallography Open Database

Information card for entry 1557454

Preview

Coordinates	1557454.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H72 N3 P
Calculated formula	C54 H72 N3 P
SMILES	P(C(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)c1ccccc1)=C1N(C(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(C)C
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	12.5627 ± 0.0001 Å
b	15.9337 ± 0.0002 Å
c	23.6169 ± 0.0002 Å
α	90°
β	93.554 ± 0.001°
γ	90°
Cell volume	4718.31 ± 0.08 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0373
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.0933
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	1557454.cif
248752	2020-03-04	cif/ Adding structures of 1557449, 1557450, 1557451, 1557452, 1557453, 1557454, 1557455 via cif-deposit CGI script.	1557454.cif