Crystallography Open Database

Information card for entry 7126036

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Structure parameters

Chemical name	core-modified isosmaragdyrin
Formula	C52 H38 F5 N3
Calculated formula	C52 H38 F5 N3
SMILES	Fc1c(c(F)c(F)c(F)c1F)C1c2nc(cc2)=C(c2c(cc(cc2C)C)C)c2cc(c3nc(c4cc(C(=c5ccc=1[nH]5)c1c(cc(cc1C)C)C)ccc4)ccc3)ccc2
Title of publication	Isosmaragdyrin with an N<sub>3</sub>C<sub>2</sub> core: stabilization of Rh(i) and organo-Pt(ii) complexes.
Authors of publication	Das, Mainak; Chitranshi, Sangya; Murugavel, M.; Adinarayana, B.; Suresh, Cherumuttathu H.; Srinivasan, A.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	24
Pages of publication	3551 - 3554
a	12.1765 ± 0.0004 Å
b	13.0482 ± 0.0006 Å
c	15.231 ± 0.0005 Å
α	111.513 ± 0.004°
β	112.548 ± 0.004°
γ	93.946 ± 0.003°
Cell volume	2016.53 ± 0.17 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.1331
Residual factor for significantly intense reflections	0.0804
Weighted residual factors for significantly intense reflections	0.2193
Weighted residual factors for all reflections included in the refinement	0.2602
Goodness-of-fit parameter for all reflections included in the refinement	0.952
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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