Crystallography Open Database

Information card for entry 4032027

4032026 << 4032027 >> 4032028

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Coordinates	4032027.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H21 B S
Calculated formula	C25 H21 B S
SMILES	c1cc2c3c(C=Cc4c(ccs4)B3c3c(cc(cc3C)C)C)ccc2cc1
Title of publication	Aromaticity Competition in Differentially Fused Borepin-Containing Polycyclic Aromatics.
Authors of publication	Messersmith, Reid E.; Siegler, Maxime A.; Tovar, John D.
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	13
Pages of publication	5595 - 5605
a	7.7856 ± 0.0003 Å
b	11.4781 ± 0.0004 Å
c	12.1 ± 0.0004 Å
α	115.871 ± 0.003°
β	100.097 ± 0.003°
γ	94.798 ± 0.003°
Cell volume	942.08 ± 0.07 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0479
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.1126
Weighted residual factors for all reflections included in the refinement	0.1157
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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