Crystallography Open Database

Information card for entry 4035901

Preview

Coordinates	4035901.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H38 N2 O S
Calculated formula	C53 H38 N2 O S
SMILES	s1c2c3cc(ccc3)C(c3ccccc3)=c3nc(C(c4ccc(cc4)C)=c4oc(=C(c5nc(=C(c6ccc(cc6)C)c1cc2)cc5)c1ccc(cc1)C)cc4)cc3
Title of publication	Synthesis of Unsymmetrical Heterobenzisapphyrins.
Authors of publication	Kumar, Sunit; Thorat, Kishor G.; Ravikanth, Mangalampalli
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	1
Pages of publication	417 - 422
a	68.03 ± 0.09 Å
b	22.65 ± 0.03 Å
c	10.235 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	15771 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.159
Residual factor for significantly intense reflections	0.105
Weighted residual factors for significantly intense reflections	0.2398
Weighted residual factors for all reflections included in the refinement	0.2863
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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