Crystallography Open Database

Information card for entry 4032504

Preview

Coordinates	4032504.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H20 F N3
Calculated formula	C29 H20 F N3
SMILES	Fc1ccc(c2n(nnc2)C(=C=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
Title of publication	From 1-Sulfonyl-4-aryl-1,2,3-triazoles to 1-Allenyl-5-aryl-1,2,3-triazoles.
Authors of publication	Huang, Kai; Sheng, Guorong; Lu, Ping; Wang, Yanguang
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	10
Pages of publication	5294 - 5300
a	9.6673 ± 0.0007 Å
b	10.8096 ± 0.0008 Å
c	11.3855 ± 0.0009 Å
α	99.155 ± 0.006°
β	97.058 ± 0.006°
γ	106.058 ± 0.006°
Cell volume	1111.19 ± 0.15 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.1085
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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