Crystallography Open Database

Information card for entry 4034835

Preview

Coordinates	4034835.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H35 B F4 N4 S
Calculated formula	C22 H35 B F4 N4 S
SMILES	[B](F)(F)(F)[F-].S=C([NH+]=C1C(N(C(C)C)C(C)C)=C1N(C(C)C)C(C)C)Nc1ccccc1
Title of publication	Cyclopropenium Enhanced Thiourea Catalysis.
Authors of publication	Smajlagic, Ivor; Durán, Rocio; Pilkington, Melanie; Dudding, Travis
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	22
Pages of publication	13973 - 13980
a	9.871 ± 0.0006 Å
b	12.4156 ± 0.0008 Å
c	20.595 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2524 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0486
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0861
Goodness-of-fit parameter for all reflections included in the refinement	1.607
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4034835.html