Crystallography Open Database

Information card for entry 4132531

Preview

Coordinates	4132531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C661.53 H697.2 Cl25.75 N36.45 Ni8
Calculated formula	C661.536 H697.198 Cl25.756 N36.44 Ni8
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	25.7724 ± 0.0008 Å
b	36.8812 ± 0.0009 Å
c	30.7405 ± 0.0007 Å
α	90°
β	96.752 ± 0.002°
γ	90°
Cell volume	29016.7 ± 1.3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.094
Residual factor for significantly intense reflections	0.0808
Weighted residual factors for significantly intense reflections	0.2203
Weighted residual factors for all reflections included in the refinement	0.2326
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
242501 (current)	2019-11-26	cif/ Adding structures of 4132531 via cif-deposit CGI script.	4132531.cif