Crystallography Open Database

Information card for entry 1502033

1502032 << 1502033 >> 1502034

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Coordinates	1502033.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H30 B N
Calculated formula	C31 H30 B N
SMILES	n1c(C#Cc2c(B(c3c(cc(cc3C)C)C)c3c(cc(cc3C)C)C)cccc2)cccc1
Title of publication	Donor-acceptor assisted alkyne hydration: a luminescent boron-stabilized enol.
Authors of publication	Sun, Christina; Lu, Jiasheng; Wang, Suning
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	5
Pages of publication	1226 - 1229
a	8.148 ± 0.012 Å
b	23.74 ± 0.03 Å
c	12.404 ± 0.018 Å
α	90°
β	92.161 ± 0.016°
γ	90°
Cell volume	2398 ± 6 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 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	0.2376
Residual factor for significantly intense reflections	0.1279
Weighted residual factors for significantly intense reflections	0.3261
Weighted residual factors for all reflections included in the refinement	0.3848
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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