Crystallography Open Database

Information card for entry 1551823

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Structure parameters

Formula	C34 H34 F6 O6 S2 Si2
Calculated formula	C34 H34 F6 O6 S2 Si2
SMILES	S(=O)(=O)(Oc1c([Si](C)(C)C)cc(C(=C(c2ccc(OS(=O)(=O)C(F)(F)F)c([Si](C)(C)C)c2)\c2ccccc2)\c2ccccc2)cc1)C(F)(F)F
Title of publication	Benzyne–azide polycycloaddition: a facile route toward functional polybenzotriazoles
Authors of publication	Xin, Dehua; Qin, Anjun; Tang, Ben Zhong
Journal of publication	Polymer Chemistry
Year of publication	2019
Journal volume	10
Journal issue	31
Pages of publication	4271
a	18.689 ± 0.0002 Å
b	9.2907 ± 0.0001 Å
c	20.9995 ± 0.0002 Å
α	90°
β	93.745 ± 0.001°
γ	90°
Cell volume	3638.44 ± 0.07 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0967
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551823.cif
225346	2019-11-08	cif/ Updating files of 1551823 Original log message: Adding full bibliography for 1551823.cif.	1551823.cif
216443	2019-06-21	cif/ Adding structures of 1551823 via cif-deposit CGI script.	1551823.cif