Crystallography Open Database

Information card for entry 1554032

Preview

Coordinates	1554032.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H26 N O5
Calculated formula	C24 H26 N O5
SMILES	[N](=O)(c1ccc2c3c4c(cccc4c(OC)c2OC)c(OC)c(OC)c13)C(C)(C)C
Title of publication	Positional Isomers of Tetramethoxypyrene-based Mono- and Biradicals.
Authors of publication	Ravat, Prince; Baumgarten, Martin
Journal of publication	The journal of physical chemistry. B
Year of publication	2015
Journal volume	119
Journal issue	43
Pages of publication	13649 - 13655
a	9.6761 ± 0.0003 Å
b	10.502 ± 0.0004 Å
c	10.8995 ± 0.0004 Å
α	76.6369 ± 0.0019°
β	80.4476 ± 0.0018°
γ	76.735 ± 0.002°
Cell volume	1041.37 ± 0.06 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0662
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for all reflections	0.0808
Weighted residual factors for significantly intense reflections	0.0643
Weighted residual factors for all reflections included in the refinement	0.0639
Goodness-of-fit parameter for all reflections included in the refinement	1.0552
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
236465 (current)	2019-11-24	cif/ Adding structures of 1554032 via cif-deposit CGI script.	1554032.cif