Crystallography Open Database

Information card for entry 1561001

Preview

Coordinates	1561001.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 N6 O9
Calculated formula	C28 H24 N6 O9
SMILES	O(C(=O)[C@@H](N1C(=O)c2c3c4c(ccc3C1=O)C(=O)N([C@H](C(=O)OC)Cc1nc[nH]c1)C(=O)c4cc2)Cc1nc[nH]c1)C.O
Title of publication	Stimuli Responsive Stable Radical Anion for Conductance Switching
Authors of publication	Saha, Monochura; Bandyopadhyay, Subhajit
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2021
Journal volume	125
Journal issue	11
Pages of publication	6427 - 6432
a	9.1686 ± 0.0005 Å
b	11.5792 ± 0.0006 Å
c	25.431 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2699.9 ± 0.3 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0529
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1251
Weighted residual factors for all reflections included in the refinement	0.1299
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
276143 (current)	2022-06-22	cif/1 Fixing Z values and formulae	1561001.cif
263600	2021-04-04	cif/ Updating files of 1561001 Original log message: Adding full bibliography for 1561001.cif.	1561001.cif
262996	2021-03-12	cif/ Adding structures of 1561001 via cif-deposit CGI script.	1561001.cif