Crystallography Open Database

Information card for entry 1557774

Preview

Coordinates	1557774.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C98.4 H97.66 Cl12.55 N14.25 O2.95 Pd6
Calculated formula	C98.408 H97.658 Cl12.551 N14.25 O2.949 Pd6
Title of publication	Face-selective adsorption of a prochiral compound on the chiral pore-surface of a metal-macrocycle framework (MMF) directed towards stereoselective reactions.
Authors of publication	Tashiro, Shohei; Umeki, Tsutomu; Kubota, Ryou; Shionoya, Mitsuhiko
Journal of publication	Faraday discussions
Year of publication	2021
Journal volume	225
Pages of publication	197 - 209
a	14.338 ± 0.0003 Å
b	52.953 ± 0.001 Å
c	19.7623 ± 0.0004 Å
α	90°
β	90.789 ± 0.001°
γ	90°
Cell volume	15002.9 ± 0.5 Å³
Cell temperature	98 K
Ambient diffraction temperature	98 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1188
Residual factor for significantly intense reflections	0.0787
Weighted residual factors for significantly intense reflections	0.2253
Weighted residual factors for all reflections included in the refinement	0.2658
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
261708 (current)	2021-02-05	cif/ Updating files of 1557771, 1557772, 1557773, 1557774 Original log message: Adding full bibliography for 1557771--1557774.cif.	1557774.cif
250581	2020-04-10	cif/ Adding structures of 1557771, 1557772, 1557773, 1557774 via cif-deposit CGI script.	1557774.cif