Crystallography Open Database

Information card for entry 7718293

Preview

Coordinates	7718293.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H27 Cl2 F15 N6 Ni
Calculated formula	C64 H27 Cl2 F15 N6 Ni
Title of publication	Metal ions control configuration and <sup>1</sup>O<sub>2</sub> generation capacity of hexaphyrin(2.1.2.1.2.1) with embedded benzene.
Authors of publication	Wu, Jinrong; Lv, Xiaojuan; Xue, Zhaoli; Wang, Yue; Qiu, Fengxian; Xue, Songlin
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2025
Journal volume	54
Journal issue	13
Pages of publication	5255 - 5258
a	12.4402 ± 0.0008 Å
b	40.906 ± 0.002 Å
c	10.2419 ± 0.0005 Å
α	90°
β	93.779 ± 0.002°
γ	90°
Cell volume	5200.6 ± 0.5 Å³
Cell temperature	242.3 K
Ambient diffraction temperature	242.3 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	0.1324
Residual factor for significantly intense reflections	0.0846
Weighted residual factors for significantly intense reflections	0.212
Weighted residual factors for all reflections included in the refinement	0.2455
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300874 (current)	2025-07-06	cif/ Updating files of 7718293, 7718294 Original log message: Adding full bibliography for 7718293--7718294.cif.	7718293.cif
298392	2025-03-12	cif/ Adding structures of 7718293, 7718294 via cif-deposit CGI script.	7718293.cif