Crystallography Open Database

Information card for entry 1550942

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Structure parameters

Formula	C66 H47 N5 O2
Calculated formula	C66 H47 N5 O2
SMILES	n1(c2c(n3c4c(c5c3cccc5)cccc4)c(c(n3c4c(c5c3cccc5)cccc4)c(c2n2c3c(c4c2cccc4)cccc3)Cc2ccccc2)C#N)c2c(c3c1cccc3)cccc2.O=C(OCC)C
Title of publication	Photocatalytic carbanion generation – benzylation of aliphatic aldehydes to secondary alcohols
Authors of publication	Donabauer, Karsten; Maity, Mitasree; Berger, Anna Lucia; Huff, Gregory S.; Crespi, Stefano; König, Burkhard
Journal of publication	Chemical Science
Year of publication	2019
a	13.206 ± 0.0004 Å
b	14.1214 ± 0.0004 Å
c	14.4666 ± 0.0005 Å
α	74.949 ± 0.003°
β	83.485 ± 0.003°
γ	69.462 ± 0.003°
Cell volume	2438.95 ± 0.14 Å³
Cell temperature	123.01 ± 0.1 K
Ambient diffraction temperature	123.01 ± 0.1 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	0.0528
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1087
Weighted residual factors for all reflections included in the refinement	0.1162
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1550942.cif
214773	2019-04-26	cif/ Adding structures of 1550942 via cif-deposit CGI script.	1550942.cif