Crystallography Open Database

Information card for entry 1567104

Preview

Coordinates	1567104.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88.2 H87.46 Cl12 N13.37 O2.7 Pd6 S0.37
Calculated formula	C88.196 H87.464 Cl12 N13.366 O2.696 Pd6 S0.366
Title of publication	Highly selective acid-catalyzed olefin isomerization of limonene to terpinolene by kinetic suppression of overreactions in a confined space of porous metal–macrocycle frameworks
Authors of publication	He, Wei; Tashiro, Shohei; Shionoya, Mitsuhiko
Journal of publication	Chemical Science
Year of publication	2022
a	19.5405 ± 0.0002 Å
b	51.9315 ± 0.0005 Å
c	14.3152 ± 0.0001 Å
α	90°
β	90.587 ± 0.001°
γ	90°
Cell volume	14525.8 ± 0.2 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	7
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	0.1377
Residual factor for significantly intense reflections	0.1209
Weighted residual factors for significantly intense reflections	0.3815
Weighted residual factors for all reflections included in the refinement	0.3983
Goodness-of-fit parameter for all reflections included in the refinement	1.665
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
276005 (current)	2022-06-14	cif/ Adding structures of 1567103, 1567104, 1567105, 1567106, 1567107 via cif-deposit CGI script.	1567104.cif