Crystallography Open Database

Information card for entry 4129447

Preview

Structure parameters

Formula	C29 H58 B F4 N6 P
Calculated formula	C29 H58 B F4 N6 P
SMILES	[P+](NC(C)(C)C)(N1CCCCC1)(N1CCCCC1)N=C1C(=C1N(C(C)C)C(C)C)N(C(C)C)C(C)C.[B](F)(F)(F)[F-]
Title of publication	Higher-Order Cyclopropenimine Superbases: Direct Neutral Brønsted Base Catalyzed Michael Reactions with α-Aryl Esters.
Authors of publication	Nacsa, Eric D.; Lambert, Tristan H.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	32
Pages of publication	10246 - 10253
a	12.4622 ± 0.0019 Å
b	14.832 ± 0.002 Å
c	19.373 ± 0.003 Å
α	90°
β	108.269 ± 0.002°
γ	90°
Cell volume	3400.4 ± 0.9 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0815
Residual factor for significantly intense reflections	0.0687
Weighted residual factors for significantly intense reflections	0.1577
Weighted residual factors for all reflections included in the refinement	0.1668
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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.	4129447.cif
240162	2019-11-25	cif/ Adding structures of 4129447 via cif-deposit CGI script.	4129447.cif