Crystallography Open Database

Information card for entry 4123651

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Structure parameters

Formula	C22 H18 F N
Calculated formula	C22 H18 F N
SMILES	Fc1ccc(C(=N\C(=C/c2ccccc2)\c2ccccc2)\C)cc1
Title of publication	Nickel-catalyzed hydroimination of alkynes.
Authors of publication	Manan, Rajith S.; Kilaru, Praveen; Zhao, Pinjing
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	19
Pages of publication	6136 - 6139
a	23.081 ± 0.002 Å
b	5.6219 ± 0.0006 Å
c	27.444 ± 0.004 Å
α	90°
β	113.475 ± 0.002°
γ	90°
Cell volume	3266.4 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 K
Number of distinct elements	4
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	0.0892
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1323
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4123651.cif
138243	2015-06-05	cif/ Updating files of 4123566, 4123651, 4123652, 4123653 Original log message: Adding full bibliography for 4123566--4123653.cif.	4123651.cif
136778	2015-05-18	cif/ Adding structures of 4123651 via cif-deposit CGI script.	4123651.cif