Crystallography Open Database

Information card for entry 7242239

Preview

Coordinates	7242239.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,6-Bis(4-methoxyphenyl)-2,5-bis((S)-2-methylbutyl)-2,5- dihydropyrrolo[3,4-c]pyrrole-1,4-dione
Formula	C30 H36 N2 O4
Calculated formula	C30 H36 N2 O4
SMILES	O=C1N(C(=C2C1=C(N(C2=O)C[C@@H](C)CC)c1ccc(OC)cc1)c1ccc(OC)cc1)C[C@@H](C)CC
Title of publication	Solid state structure and properties of phenyl diketopyrrolopyrrole derivatives
Authors of publication	Humphreys, Joshua; Pop, Flavia; Hume, Paul A.; Murphy, Alanna S.; Lewis, William; Davies, E. Stephen; Argent, Stephen P.; Amabilino, David B.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	8
Pages of publication	1796 - 1814
a	11.036 ± 0.0008 Å
b	11.6239 ± 0.0006 Å
c	11.4808 ± 0.001 Å
α	90°
β	118.259 ± 0.011°
γ	90°
Cell volume	1297.2 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1382
Weighted residual factors for all reflections included in the refinement	0.1411
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
262555 (current)	2021-03-05	cif/ Updating files of 7242233, 7242234, 7242235, 7242236, 7242237, 7242238, 7242239 Original log message: Adding full bibliography for 7242233--7242239.cif.	7242239.cif
261784	2021-02-05	cif/ Adding structures of 7242233, 7242234, 7242235, 7242236, 7242237, 7242238, 7242239 via cif-deposit CGI script.	7242239.cif