Crystallography Open Database

Information card for entry 7705097

Preview

Coordinates	7705097.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C113 H145.5 Br6 N12.5 O9 Ti3
Calculated formula	C106 H127 Br6 N9 O9 Ti3
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	21.5584 ± 0.0002 Å
b	26.9199 ± 0.0003 Å
c	21.6443 ± 0.0002 Å
α	90°
β	95.7763 ± 0.0007°
γ	90°
Cell volume	12497.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1066
Residual factor for significantly intense reflections	0.0907
Weighted residual factors for significantly intense reflections	0.2771
Weighted residual factors for all reflections included in the refinement	0.2932
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	7705097.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.	7705097.cif