Crystallography Open Database

Information card for entry 4340028

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Structure parameters

Formula	C72 H76 O22 Ti6
Calculated formula	C72 H76 O22 Ti6
SMILES	c1cccc2c1c(c1ccccc1c2)C1=[O][Ti]234(Oc5ccccc5[O]3[Ti]35([O]62[Ti]278(Oc9ccccc9[O]7[Ti]79%10([O]=C(O[Ti]%11([O]2C(C)C)(Oc2ccccc2[O]7%11)(OC(C)C)[O]8%10[Ti]26([O]3c3c(O2)cccc3)(O9)[O]4C(C)C)c2c3ccccc3cc3ccccc23)OC(C)C)O5)(O1)OC(C)C)OC(C)C
Title of publication	Titanium-oxo cluster with 9-anthracenecarboxylate antennae: a fluorescent and photocurrent transfer material.
Authors of publication	Wu, Yin-Yin; Lu, Xiao-Wen; Qi, Miao; Su, Hu-Chao; Zhao, Xiao-Wei; Zhu, Qin-Yu; Dai, Jie
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	14
Pages of publication	7233 - 7240
a	10.5478 ± 0.0017 Å
b	13.3791 ± 0.0018 Å
c	14.9213 ± 0.0014 Å
α	62.925 ± 0.007°
β	76.066 ± 0.009°
γ	86.708 ± 0.01°
Cell volume	1816.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0548
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.124
Weighted residual factors for all reflections included in the refinement	0.1312
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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