Crystallography Open Database

Information card for entry 1557773

Preview

Coordinates	1557773.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86.9 H86.8 Cl12 N12 O10.13 Pd6
Calculated formula	C86.903 H86.8035 Cl12 N12 O10.133 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	14.1814 ± 0.0003 Å
b	52.5455 ± 0.001 Å
c	19.8435 ± 0.0004 Å
α	90°
β	91.1321 ± 0.0007°
γ	90°
Cell volume	14783.9 ± 0.5 Å³
Cell temperature	95 K
Ambient diffraction temperature	95 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	0.0935
Residual factor for significantly intense reflections	0.0698
Weighted residual factors for significantly intense reflections	0.2015
Weighted residual factors for all reflections included in the refinement	0.2227
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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.	1557773.cif
250581	2020-04-10	cif/ Adding structures of 1557771, 1557772, 1557773, 1557774 via cif-deposit CGI script.	1557773.cif