Crystallography Open Database

Information card for entry 1560621

Preview

Coordinates	1560621.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56.08 H50 Cl12.16 N4 Ni Sb
Calculated formula	C56.054 H50 Cl12.105 N4 Ni Sb0.9995
Title of publication	Redox-induced reversible [2 + 2] cycloaddition of an etheno-fused diporphyrin
Authors of publication	Miyagawa, Kazuya; Hisaki, Ichiro; Fukui, Norihito; Shinokubo, Hiroshi
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	14
Pages of publication	5224 - 5229
a	9.2156 ± 0.0002 Å
b	20.0257 ± 0.0006 Å
c	21.5606 ± 0.0006 Å
α	114.68 ± 0.003°
β	94.469 ± 0.002°
γ	98.787 ± 0.002°
Cell volume	3528.32 ± 0.19 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2397
Residual factor for significantly intense reflections	0.1965
Weighted residual factors for significantly intense reflections	0.5232
Weighted residual factors for all reflections included in the refinement	0.5915
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
265922 (current)	2021-06-05	cif/ Updating files of 1560621, 1560622 Original log message: Adding full bibliography for 1560621--1560622.cif.	1560621.cif
262203	2021-02-25	cif/ Adding structures of 1560621, 1560622 via cif-deposit CGI script.	1560621.cif