Crystallography Open Database

Information card for entry 1571190

Preview

Coordinates	1571190.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H83 N3 O6 P6
Calculated formula	C51 H83 N3 O6 P6
Title of publication	Structure and photochemistry of di-<i>tert</i>-butyldiphosphatetrahedrane.
Authors of publication	Hierlmeier, Gabriele; Kutta, Roger Jan; Coburger, Peter; Stammler, Hans-Georg; Schwabedissen, Jan; Mitzel, Norbert W.; Dimitrova, Maria; Berger, Raphael J. F.; Nuernberger, Patrick; Wolf, Robert
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	15
Pages of publication	5596 - 5603
a	7.7927 ± 0.0001 Å
b	27.0421 ± 0.0003 Å
c	26.5278 ± 0.0002 Å
α	90°
β	96.253 ± 0.001°
γ	90°
Cell volume	5556.97 ± 0.1 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0431
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1041
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
291588 (current)	2024-05-05	cif/ Updating files of 1571189, 1571190 Original log message: Adding full bibliography for 1571189--1571190.cif.	1571190.cif
290411	2024-03-09	cif/ Adding structures of 1571189, 1571190 via cif-deposit CGI script.	1571190.cif