Crystallography Open Database

Information card for entry 4034185

Preview

Coordinates	4034185.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	CPC459F3a
Formula	C52 H37 N5
Calculated formula	C52 H37 N5
SMILES	c12c(cccc1)c1c(n2c2nc(cc(n2)c2ccc(cc2)N(c2ccccc2)c2ccccc2)c2ccc(cc2)N(c2ccccc2)c2ccccc2)cccc1
Title of publication	Synthesis of D-A-A and D-A-D Pyrimidine π-Systems Using Triorganoindium Reagents: Optical, Vibrational, and Electrochemical Studies.
Authors of publication	Pérez-Caaveiro, Cristina; Oliva, María Moreno; López Navarrete, Juan T; Pérez Sestelo, José; Martínez, M Montserrat; Sarandeses, Luis A.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	14
Pages of publication	8870 - 8885
a	20.9298 ± 0.0019 Å
b	19.076 ± 0.002 Å
c	9.3341 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3726.7 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1394
Residual factor for significantly intense reflections	0.0819
Weighted residual factors for significantly intense reflections	0.152
Weighted residual factors for all reflections included in the refinement	0.1725
Goodness-of-fit parameter for all reflections included in the refinement	1.138
Diffraction radiation probe	x-ray
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
222727 (current)	2019-11-04	cif/ Adding structures of 4034185 via cif-deposit CGI script.	4034185.cif