Crystallography Open Database

Information card for entry 1573285

Preview

Coordinates	1573285.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H20 N3 O
Calculated formula	C35 H20 N3 O
SMILES	O1c2c(N3[N]C(c4ccccc4)=Nc4c3c1ccc4)ccc1c2c2c(cc1)ccc1c2c2c(cc1)cccc2
Title of publication	π-Curved Blatter radicals: Blatter helicenes.
Authors of publication	Singh, Hemant K.; Bodzioch, Agnieszka; Pietrzak, Anna; Kaszyński, Piotr
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2025
Journal volume	61
Journal issue	3
Pages of publication	496 - 499
a	21.3059 ± 0.0003 Å
b	11.4684 ± 0.0002 Å
c	9.6844 ± 0.0001 Å
α	90°
β	94.685 ± 0.001°
γ	90°
Cell volume	2358.42 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0412
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298082 (current)	2025-03-04	cif/ Updating files of 1573283, 1573284, 1573285 Original log message: Adding full bibliography for 1573283--1573285.cif.	1573285.cif
296118	2024-11-27	cif/ Adding structures of 1573283, 1573284, 1573285 via cif-deposit CGI script.	1573285.cif