Crystallography Open Database

Information card for entry 7248350

Preview

Coordinates	7248350.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C185 H235 O42 Ti13
Calculated formula	C185 H235 O42 Ti13
SMILES	c12c3cc(cc1Cc1c4c(cc(c1)C(C)(C)C)Cc1c5c(cc(c1)C(C)(C)C)Cc1c6c(cc(c1)C(C)(C)C)Cc1c7c(cc(c1)C(C)(C)C)Cc1c8c(cc(c1)C(C)(C)C)Cc1c9c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)C3)O[Ti]13%10(O9)[O](C)[Ti]9%11(O8)(O7)[O]1[Ti]178%12[O]%13[Ti]%14(O6)(O5)(O[Ti]5%13(O2)(O4)[O]31[Ti]([OH2])(OC)([O]5C)([O]%10C)O8)[O]97[Ti]123([O]%12[Ti]4567Oc8c9cc(cc8Cc8c(c(cc(c8)C(C)(C)C)Cc8c%10c(cc(c8)C(C)(C)C)Cc8c%12c(cc(c8)C(C)(C)C)Cc8c%13c(cc(c8)C(C)(C)C)Cc8c%15c(cc(c8)C(C)(C)C)Cc8c%16c(cc(c8)C(C)(C)C)Cc8c(c(cc(c8)C(C)(C)C)C9)O[Ti]89(O%16)([O]6C)[O]7[Ti]67%16([O]%141)[O]35[Ti]1(O%12)(O%10)([O]2C)O[Ti]2(O%13)(O%15)([O]61)[O]87[Ti]([OH]2C)([OH2])([O]9C)(O%16)OC)O4)C(C)(C)C)O%11)C(C)(C)C
Title of publication	Solvent-polarity-controlled assembly of polynuclear titanium-calixarene complexes: constructing isolated {Ti7}, {Ti13}, {Ti24} and {Tb2Ti13} clusters
Authors of publication	Wang, Yanyan; Xiong, Ying; Liao, Wuping
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	17
Pages of publication	2287 - 2296
a	59.769 ± 0.0016 Å
b	25.6869 ± 0.0006 Å
c	37.7482 ± 0.001 Å
α	90°
β	112.768 ± 0.002°
γ	90°
Cell volume	53438 ± 2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
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	0.1415
Residual factor for significantly intense reflections	0.0897
Weighted residual factors for significantly intense reflections	0.257
Weighted residual factors for all reflections included in the refinement	0.2885
Goodness-of-fit parameter for all reflections included in the refinement	1.117
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
291592 (current)	2024-05-05	cif/ Updating files of 7248348, 7248349, 7248350, 7248351 Original log message: Adding full bibliography for 7248348--7248351.cif.	7248350.cif
290656	2024-03-27	cif/ Adding structures of 7248348, 7248349, 7248350, 7248351 via cif-deposit CGI script.	7248350.cif