Crystallography Open Database

Information card for entry 4127445

Preview

Coordinates	4127445.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H63 N3 O3
Calculated formula	C55 H63 N3 O3
SMILES	O=C1N(C(N(c2c(cc(cc2C)C)C)C(=O)C1(C)C)=C1C=C(N(c2ccc(cc2)C(C)(C)C)C(=C1)c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C.O(CC)CC
Title of publication	Organic Redox Systems Based on Pyridinium-Carbene Hybrids.
Authors of publication	Antoni, Patrick W.; Bruckhoff, Tim; Hansmann, Max M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	24
Pages of publication	9701 - 9711
a	9.1359 ± 0.0015 Å
b	15.748 ± 0.003 Å
c	16.691 ± 0.003 Å
α	103.818 ± 0.005°
β	96.832 ± 0.005°
γ	96.26 ± 0.005°
Cell volume	2291.7 ± 0.7 Å³
Cell temperature	100.02 K
Ambient diffraction temperature	100.02 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1296
Weighted residual factors for all reflections included in the refinement	0.1325
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
220718 (current)	2019-11-02	cif/ Adding structures of 4127445 via cif-deposit CGI script.	4127445.cif