Crystallography Open Database

Information card for entry 7705093

Preview

Coordinates	7705093.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C95 H114.5 Cl4 N3.5 O10 Ti4
Calculated formula	C95 H114.5 Cl4 N3.5 O10 Ti4
Title of publication	INSIGHTS into the structures adopted by titanocalix[6 and 8]arenes and their use in the ring opening polymerization of cyclic esters.
Authors of publication	Santoro, Orlando; Elsegood, Mark R. J.; Bedwell, Elizabeth V.; Pryce, Jake A.; Redshaw, Carl
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	34
Pages of publication	11978 - 11996
a	18.7623 ± 0.0003 Å
b	19.3331 ± 0.0003 Å
c	26.9512 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	9776.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0763
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.169
Weighted residual factors for all reflections included in the refinement	0.1803
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
256119 (current)	2020-09-06	cif/ Updating files of 7705091, 7705092, 7705093, 7705094, 7705095, 7705096, 7705097, 7705098, 7705099, 7705100, 7705101, 7705102 Original log message: Adding full bibliography for 7705091--7705102.cif.	7705093.cif
255234	2020-08-11	cif/ Adding structures of 7705091, 7705092, 7705093, 7705094, 7705095, 7705096, 7705097, 7705098, 7705099, 7705100, 7705101, 7705102 via cif-deposit CGI script.	7705093.cif