Crystallography Open Database

Information card for entry 1568441

Preview

Coordinates	1568441.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H37 O P
Calculated formula	C31 H37 O P
SMILES	c1(c(cccc1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)P=C=O
Title of publication	Photochemical formation and reversible base-induced cleavage of a phosphagallene.
Authors of publication	Taeufer, T.; Dankert, F.; Michalik, D.; Pospech, J.; Bresien, J.; Hering-Junghans, C
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	11
Pages of publication	3018 - 3023
a	11.9426 ± 0.001 Å
b	18.1472 ± 0.0016 Å
c	12.6846 ± 0.001 Å
α	90°
β	98.094 ± 0.003°
γ	90°
Cell volume	2721.7 ± 0.4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 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	0.0357
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282291 (current)	2023-04-04	cif/ Updating files of 1568439, 1568440, 1568441 Original log message: Adding full bibliography for 1568439--1568441.cif.	1568441.cif
280960	2023-02-20	cif/ Adding structures of 1568439, 1568440, 1568441 via cif-deposit CGI script.	1568441.cif