Crystallography Open Database

Information card for entry 7127900

Preview

Coordinates	7127900.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H86.68 Fe N3 O22 Ti5
Calculated formula	C53 H86.69 Fe N3 O22 Ti5
Title of publication	Accurate assembly of ferrocene-functionalized {Ti22Fc4} clusters with photocatalytic amine oxidation activity.
Authors of publication	Han, Er-Meng; Yu, Wei-Dong; Li, Lei-Jiao; Yi, Xiao-Yi; Yan, Jun; Liu, Chao
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	22
Pages of publication	2792 - 2795
a	13.5246 ± 0.0011 Å
b	14.1422 ± 0.0011 Å
c	20.78 ± 0.0015 Å
α	78.353 ± 0.003°
β	76.753 ± 0.002°
γ	63.302 ± 0.002°
Cell volume	3433.9 ± 0.5 Å³
Cell temperature	149.98 K
Ambient diffraction temperature	149.98 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	0.064
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1186
Weighted residual factors for all reflections included in the refinement	0.1335
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation probe	x-ray
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
263619 (current)	2021-04-05	cif/ Updating files of 7127900, 7127901, 7127902 Original log message: Adding full bibliography for 7127900--7127902.cif.	7127900.cif
261778	2021-02-05	cif/ Adding structures of 7127900, 7127901, 7127902 via cif-deposit CGI script.	7127900.cif