Crystallography Open Database

Information card for entry 1571189

Preview

Coordinates	1571189.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Di-tert-butyldiphosphatetrahedrane
Formula	C10 H18 P2
Calculated formula	C10 H18 P2
SMILES	P12P3C1(C23C(C)(C)C)C(C)(C)C
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	6.148 ± 0.0004 Å
b	11.2791 ± 0.0007 Å
c	8.6416 ± 0.0006 Å
α	90°
β	98.935 ± 0.006°
γ	90°
Cell volume	591.97 ± 0.07 Å³
Cell temperature	94 ± 0.1 K
Ambient diffraction temperature	94 ± 0.1 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0369
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0542
Weighted residual factors for all reflections included in the refinement	0.0555
Goodness-of-fit parameter for all reflections included in the refinement	0.839
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
291588 (current)	2024-05-05	cif/ Updating files of 1571189, 1571190 Original log message: Adding full bibliography for 1571189--1571190.cif.	1571189.cif
290411	2024-03-09	cif/ Adding structures of 1571189, 1571190 via cif-deposit CGI script.	1571189.cif