Crystallography Open Database

Information card for entry 7118840

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Structure parameters

Formula	C46 H18 F10 N4
Calculated formula	C46 H18 F10 N4
SMILES	Fc1c(F)c(F)c(C2=C3[C@@H]4N(C5=Nc6c(cccc6)C5=C([C@]54C(=Nc4ccccc54)c4[nH]c5ccccc5c24)c2c(F)c(F)c(F)c(F)c2F)c2c3cccc2)c(F)c1F.Fc1c(F)c(F)c(C2=C3[C@H]4N(C5=Nc6c(cccc6)C5=C([C@@]54C(=Nc4ccccc54)c4[nH]c5ccccc5c24)c2c(F)c(F)c(F)c(F)c2F)c2c3cccc2)c(F)c1F
Title of publication	Metal assisted cyclomerization of benzodipyrrins into expanded norroles, aza-heptalene and acyclic dimers.
Authors of publication	Gadekar, Santosh C.; Reddy, Baddigam K.; Panchal, Santosh P.; Anand, Venkataramanarao G.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	24
Pages of publication	4565 - 4568
a	10.144 ± 0.002 Å
b	12.998 ± 0.003 Å
c	25.579 ± 0.005 Å
α	90°
β	96.312 ± 0.004°
γ	90°
Cell volume	3352.2 ± 1.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.1357
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1449
Weighted residual factors for all reflections included in the refinement	0.183
Goodness-of-fit parameter for all reflections included in the refinement	0.972
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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