Crystallography Open Database

Information card for entry 4517390

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Structure parameters

Formula	C16 H15 Cl N4 O
Calculated formula	C16 H15 Cl N4 O
SMILES	n1(n[n+](c(NC(=O)c2ccccc2)c1)C)c1ccccc1.[Cl-]
Title of publication	Zwitterionic 1,2,3-Triazolium Amidate as a Catalyst for Photoinduced Hydrogen-Atom Transfer Radical Alkylation
Authors of publication	Ohmatsu, Kohsuke; Suzuki, Ryuhei; Furukawa, Yukino; Sato, Makoto; Ooi, Takashi
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	2627
a	12.465 ± 0.009 Å
b	11.018 ± 0.007 Å
c	22.209 ± 0.015 Å
α	90°
β	92.386 ± 0.014°
γ	90°
Cell volume	3048 ± 4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.1089
Goodness-of-fit parameter for all reflections included in the refinement	0.91
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4517390.cif
247952	2020-02-08	cif/ Adding structures of 4517390 via cif-deposit CGI script.	4517390.cif