Crystallography Open Database

Information card for entry 4037530

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Structure parameters

Formula	C39 H35 N3 O
Calculated formula	C39 H35 N3 O
SMILES	O(c1ccc(c2cc(c(c(N3CCCCC3)c2)C#N)/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)C
Title of publication	White Light Induced E/Z-Photoisomerization of Diphenylamine-Tethered Fluorescent Stilbene Derivatives: Synthesis, Photophysical, and Electrochemical Investigation.
Authors of publication	Mishra, Shachi; Awasthi, Pallavi; Singh, Jagriti; Gupta, Rahul Kumar; Singh, Vikram; Kant, Ruchir; Jeet, Ram; Goswami, Debabrata; Goel, Atul
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	7
Pages of publication	3669 - 3678
a	10.262 ± 0.004 Å
b	11.055 ± 0.004 Å
c	14.296 ± 0.005 Å
α	77.026 ± 0.012°
β	86.941 ± 0.015°
γ	88.442 ± 0.017°
Cell volume	1578 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1621
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.1393
Weighted residual factors for all reflections included in the refinement	0.175
Goodness-of-fit parameter for all reflections included in the refinement	0.861
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037530.cif
236284	2019-11-24	cif/ Adding structures of 4037530 via cif-deposit CGI script.	4037530.cif