Crystallography Open Database

Information card for entry 4035322

Preview

Coordinates	4035322.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 N3 O4
Calculated formula	C18 H19 N3 O4
SMILES	c1ccc(c2c(c(c(c3ccc[nH]3)[nH]2)C(=O)OCC)C(=O)OCC)[nH]1
Title of publication	Gram-Scale Synthesis of a Bench-Stable 5,5″-Unsubstituted Terpyrrole.
Authors of publication	Brewster, 2nd, James T; Zafar, Hadiqa; McVeigh, Matthew; Wight, Christopher D.; Anguera, Gonzalo; Steinbrück, Axel; Lynch, Vincent M.; Sessler, Jonathan L.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	16
Pages of publication	9568 - 9570
a	7.9251 ± 0.0007 Å
b	9.4318 ± 0.0009 Å
c	22.324 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1668.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0521
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.082
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
226786 (current)	2019-11-11	cif/ Adding structures of 4035322 via cif-deposit CGI script.	4035322.cif