Crystallography Open Database

Information card for entry 2214228

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2214228.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	8-[3,4-Bis(ethoxycarbonylmethoxy)phenyl]- 4,4-difluoro-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-<i>s</i>-indacene
Formula	C27 H31 B F2 N2 O6
Calculated formula	C27 H31 B F2 N2 O6
SMILES	O(c1c(OCC(=O)OCC)cc(C2=C3[N](=C(C)C=C3C)[B](F)(n3c2c(cc3C)C)F)cc1)CC(=O)OCC
Title of publication	8-[3,4-Bis(ethoxycarbonylmethoxy)phenyl]-4,4-difluoro-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-<i>s</i>-indacene
Authors of publication	Dong-Chuan Wang; Zhi-Zhi Hu; Hai-Jun Chi; Zhi-Qiang Zhang; Xiao-Jun Peng
Journal of publication	Acta Crystallographica Section E
Year of publication	2007
Journal volume	63
Journal issue	7
Pages of publication	o3106 - o3106
a	9.6068 ± 0.0006 Å
b	7.5418 ± 0.0006 Å
c	36.896 ± 0.002 Å
α	90°
β	93.231 ± 0.005°
γ	90°
Cell volume	2669 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.1356
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1292
Weighted residual factors for all reflections included in the refinement	0.1521
Goodness-of-fit parameter for all reflections included in the refinement	0.931
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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