Crystallography Open Database

Information card for entry 7158319

Preview

Coordinates	7158319.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H42 N4 O3
Calculated formula	C41 H42 N4 O3
SMILES	O=C1c2c(c3C=c4nc(C=c5[nH]c(=Cc6nc(=C(c2[nH]3)C1)c(c6C)CCC(=O)OC)c(c5[C@H]1[C@H](c2ccccc2)C1)C)c(c4CC)C)C
Title of publication	Carbene functionalization of porphyrinoids through tosylhydrazones.
Authors of publication	Kozhemyakin, Grigory L.; Tyurin, Vladimir S.; Shkirdova, Alena O.; Belyaev, Evgeny S.; Kirinova, Ekaterina S.; Ponomarev, Gelii V.; Chistov, Alexey A.; Aralov, Andrey V.; Tafeenko, Victor A.; Zamilatskov, Ilya A.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	42
Pages of publication	9199 - 9210
a	5.516 ± 0.001 Å
b	19.977 ± 0.003 Å
c	30.8 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	3393.9 ± 1.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.3021
Residual factor for significantly intense reflections	0.1405
Weighted residual factors for significantly intense reflections	0.3317
Weighted residual factors for all reflections included in the refinement	0.4249
Goodness-of-fit parameter for all reflections included in the refinement	0.877
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270499 (current)	2021-11-06	cif/ Updating files of 7158319 Original log message: Adding full bibliography for 7158319.cif.	7158319.cif
269392	2021-09-30	cif/ Adding structures of 7158319 via cif-deposit CGI script.	7158319.cif