Crystallography Open Database

Information card for entry 4034537

Preview

Coordinates	4034537.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 N2 O
Calculated formula	C28 H24 N2 O
SMILES	n1c(c(c2ccc(OC)cc2)cc2c1n(cc2c1ccccc1)C)c1ccc(cc1)C
Title of publication	Pd-Catalyzed Sequential Arylation of 7-Azaindoles: Aggregate-Induced Emission of Tetra-Aryl 7-Azaindoles.
Authors of publication	Cardoza, Savio; Das, Parthasarathi; Tandon, Vibha
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	21
Pages of publication	14015 - 14029
a	32.615 ± 0.003 Å
b	7.5572 ± 0.0008 Å
c	23.266 ± 0.002 Å
α	90°
β	129.639 ± 0.003°
γ	90°
Cell volume	4416.1 ± 0.8 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0548
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.203
Weighted residual factors for all reflections included in the refinement	0.2241
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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