Crystallography Open Database

Information card for entry 1573857

Preview

Coordinates	1573857.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H9 N O2
Calculated formula	C13 H9 N O2
SMILES	N1(C(=O)c2c3c(ccc2)cccc3C1=O)C
Title of publication	Non-conjugated alkyl chain engineering to tune condensed state photophysical and supramolecular assembly properties.
Authors of publication	Meher, Niranjan; Khatun, Mst Nasima; Parui, Retwik; Iyer, Parameswar Krishnan
Journal of publication	Nanoscale
Year of publication	2025
Journal volume	17
Journal issue	11
Pages of publication	6685 - 6694
a	18.691 ± 0.002 Å
b	3.898 ± 0.0005 Å
c	26.717 ± 0.003 Å
α	90°
β	90.349 ± 0.004°
γ	90°
Cell volume	1946.5 ± 0.4 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.13
Residual factor for significantly intense reflections	0.0832
Weighted residual factors for significantly intense reflections	0.1479
Weighted residual factors for all reflections included in the refinement	0.1689
Goodness-of-fit parameter for all reflections included in the refinement	1.185
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
299663 (current)	2025-05-14	cif/1: Fixing some Z values and formulae	1573857.cif
298978	2025-04-05	cif/ Updating files of 1573856, 1573857, 1573858, 1573859, 1573860, 1573861, 1573862 Original log message: Adding full bibliography for 1573856--1573862.cif.	1573857.cif
297626	2025-02-07	cif/ Adding structures of 1573856, 1573857, 1573858, 1573859, 1573860, 1573861, 1573862 via cif-deposit CGI script.	1573857.cif