Crystallography Open Database

Information card for entry 7705094

Preview

Coordinates	7705094.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C151 H188.5 Cl6 N9.5 O13 Ti4
Calculated formula	C149 H183.5 Cl6 N8.5 O13 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	12.7071 ± 0.0004 Å
b	24.5925 ± 0.0004 Å
c	25.2999 ± 0.0007 Å
α	104.399 ± 0.002°
β	96.177 ± 0.002°
γ	91.761 ± 0.002°
Cell volume	7599.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1957
Residual factor for significantly intense reflections	0.1257
Weighted residual factors for significantly intense reflections	0.3231
Weighted residual factors for all reflections included in the refinement	0.3796
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	7705094.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.	7705094.cif