Crystallography Open Database

Information card for entry 7228356

Preview

Coordinates	7228356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H27 N7 O2
Calculated formula	C29 H27 N7 O2
SMILES	O=C1N(N(C)C(C)=C1/N=C/c1nc(ccc1)/C=N/C1C(=O)N(N(C=1C)C)c1ccccc1)c1ccccc1
Title of publication	A Crab Claw Shaped Molecular Receptor for Selective Recognition of Picric Acid: Supramolecular Self-Assembly Mediated Aggregation Induced Emission and Color Change
Authors of publication	Pitchaimani, J.; Kundu, Anu; Karthikeyan, Subramanian; Anthony, Philip Philip; Moon, Dohyun; Madhu, Vedichi
Journal of publication	CrystEngComm
Year of publication	2017
a	9.307 ± 0.002 Å
b	21.037 ± 0.002 Å
c	13.607 ± 0.002 Å
α	90°
β	101.561 ± 0.003°
γ	90°
Cell volume	2610.1 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0594
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1193
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.61 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
197137 (current)	2017-06-02	cif/ Adding structures of 7228356, 7228357 via cif-deposit CGI script.	7228356.cif