Crystallography Open Database

Information card for entry 7135743

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Coordinates	7135743.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3f
Formula	C10 H7 Cl N2 O
Calculated formula	C10 H7 Cl N2 O
Title of publication	LMCT enabled photo-decarboxylative CN cross coupling of α, βunsaturated acids with pyrazoles
Authors of publication	Ghosh, Pradyut; Mondal, Soumya
Journal of publication	Chemical Communications
Year of publication	2026
a	3.8172 ± 0.0002 Å
b	11.1945 ± 0.0005 Å
c	21.6361 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	924.55 ± 0.07 Å³
Cell temperature	166 ± 2 K
Ambient diffraction temperature	166 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0349
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0742
Weighted residual factors for all reflections included in the refinement	0.075
Goodness-of-fit parameter for all reflections included in the refinement	1.13
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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