Crystallography Open Database

Information card for entry 7118787

Preview

Coordinates	7118787.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H86 N12 O17 Ti4
Calculated formula	C68 H28 N12 O17 Ti4
Title of publication	Dye molecule bonded titanium alkoxide: a possible new type of dye for sensitized solar cells.
Authors of publication	Su, Hu-Chao; Wu, Yin-Yin; Hou, Jin-Le; Zhang, Guang-Ling; Zhu, Qin-Yu; Dai, Jie
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	21
Pages of publication	4072 - 4075
a	17.367 ± 0.003 Å
b	17.367 ± 0.003 Å
c	13.73 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4141.1 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.094
Residual factor for significantly intense reflections	0.0807
Weighted residual factors for significantly intense reflections	0.1827
Weighted residual factors for all reflections included in the refinement	0.1887
Goodness-of-fit parameter for all reflections included in the refinement	1.141
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
177684 (current)	2016-03-05	cif/ Updating files of 7118787 Original log message: Adding full bibliography for 7118787.cif.	7118787.cif
176821	2016-02-23	cif/ Adding structures of 7118787 via cif-deposit CGI script.	7118787.cif