Crystallography Open Database

Information card for entry 4132532

Preview

Coordinates	4132532.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C293.49 H319.68 Cl5.64 N19.83 O4.62 Zn4
Calculated formula	C293.492 H319.686 Cl5.638 N19.832 O4.622 Zn4
Title of publication	X-Shaped Cyclobutane-Linked Tetraporphyrins through a Thermal [2+2] Cycloaddition of Etheno-Fused Diporphyrins.
Authors of publication	Nagai, Tomohiro; Takiguchi, Asahi; Ueda, Masayuki; Oda, Kazuma; Hiroto, Satoru; Shinokubo, Hiroshi
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	27
Pages of publication	8392 - 8395
a	17.92 ± 0.0002 Å
b	40.8305 ± 0.0003 Å
c	18.667 ± 0.0001 Å
α	90°
β	105.355 ± 0.001°
γ	90°
Cell volume	13170.8 ± 0.2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
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	0.0728
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.162
Weighted residual factors for all reflections included in the refinement	0.1742
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
242502 (current)	2019-11-26	cif/ Adding structures of 4132532 via cif-deposit CGI script.	4132532.cif