Crystallography Open Database

Information card for entry 1573283

Preview

Coordinates	1573283.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H21 N3 O
Calculated formula	C35 H21 N3 O
SMILES	O(c1c2nnc(nc2ccc1)c1ccccc1)c1cc2c(cc1)ccc1c2c2c(cc1)ccc1c2cccc1
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	15.5452 ± 0.0002 Å
b	4.78961 ± 0.00006 Å
c	32.495 ± 0.0004 Å
α	90°
β	103.488 ± 0.0013°
γ	90°
Cell volume	2352.7 ± 0.05 Å³
Cell temperature	100.02 ± 0.12 K
Ambient diffraction temperature	100 ± 2 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	0.0347
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	1573283.cif
296118	2024-11-27	cif/ Adding structures of 1573283, 1573284, 1573285 via cif-deposit CGI script.	1573283.cif