Crystallography Open Database

Information card for entry 1570368

Preview

Coordinates	1570368.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	NO2-PDI
Formula	C34 H29 N3 O6
Calculated formula	C34 H29 N3 O6
SMILES	O=C1N(C(CC)CC)C(=O)c2c3c4c(c5c6c(c4cc2)ccc2c6c(C(=O)N(C(CC)CC)C2=O)cc5)c(N(=O)=O)cc13
Title of publication	Unveiling the topology of partially disordered micro-crystalline nitro-perylenediimide with X-aggregate stacking: an integrated approach.
Authors of publication	Mathew, Renny; Mazumder, Aniruddha; Kumar, Praveen; Matula, Julie; Mohamed, Sharmarke; Brazda, Petr; Hariharan, Mahesh; Thomas, Brijith
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	2
Pages of publication	490 - 499
a	36.1 ± 0.6 Å
b	19.23 ± 0.07 Å
c	7.97 ± 0.05 Å
α	90°
β	90°
γ	90°
Cell volume	5533 ± 10 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.3278
Residual factor for significantly intense reflections	0.223
Weighted residual factors for significantly intense reflections	0.2168
Weighted residual factors for all reflections included in the refinement	0.2289
Goodness-of-fit parameter for significantly intense reflections	0
Goodness-of-fit parameter for all reflections included in the refinement	3.9855
Diffraction radiation probe	electron
Diffraction radiation wavelength	0.0251 Å
Diffraction radiation type	electron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
289415 (current)	2024-02-04	cif/ Updating files of 1570368 Original log message: Adding full bibliography for 1570368.cif.	1570368.cif
287762	2023-11-24	cif/ Adding structures of 1570368 via cif-deposit CGI script.	1570368.cif